1-isocyanatomethyl-2-trifluoromethyl-benzene | 55204-86-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 1-isocyanatomethyl-2-trifluoromethyl-benzene
• 英文别名: 2-(trifluoromethyl)benzyl isocyanate；1-(Isocyanatomethyl)-2-(trifluoromethyl)benzene
• CAS: 55204-86-9
• 化学式: C₉H₆F₃NO
• mdl: MFCD06740486
• 分子量: 201.148
• InChiKey: YSFIDUZQUVVVLY-UHFFFAOYSA-N

物化性质

• 沸点：
  200.1±40.0 °C(Predicted)
• 密度：
  1.21±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.222
• 拓扑面积：
  29.4
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  1-isocyanatomethyl-2-trifluoromethyl-benzene 、 1-苯基-1,2,3,4-四氢异喹啉 在 三乙胺 作用下， 以 四氢呋喃 为溶剂， 以75 %的产率得到(S)-N-(o-(trifluoromethyl)benzyl)-1-phenyl-3,4-dihydroisoquinoline-2(1 H)-carboxamide
  参考文献：
  名称：

  (S)-N-Benzyl-1-phenyl-3,4-dihydroisoqunoline-2(1H)-carboxamide 衍生物，单胺氧化酶和胆碱酯酶的多靶点抑制剂：设计、合成和生物活性。

  摘要：

  合成了一系列 (S)-1-phenyl-3,4-dihydroisoquinoline-2(1H)-carboxamide 衍生物，并评估了对单胺氧化酶 (MAO)-A 和-B、乙酰胆碱酯酶 (AChE) 和丁酰胆碱酯酶 (BChE)。四种化合物（2i、2p、2t和2v）对MAO-A和MAO-B均表现出良好的抑制活性，两种化合物（2d和2j）对MAO-A表现出选择性抑制活性，IC50值为1.38和2.48 µM，分别。这些化合物均未显示出对 AChE 的抑制活性；然而，有 12 种化合物显示出对 BChE 的抑制活性。没有一种活性化合物显示出对 L929 细胞的细胞毒性。分子对接揭示了活性类似物与蛋白质受体氨基酸残基之间的几个重要相互作用。

  DOI：

  10.3390/molecules28041654
• 作为产物：
  描述：

  2-(三氟甲基)苄胺 、 三光气 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 生成 1-isocyanatomethyl-2-trifluoromethyl-benzene
  参考文献：
  名称：

  (S)-N-Benzyl-1-phenyl-3,4-dihydroisoqunoline-2(1H)-carboxamide 衍生物，单胺氧化酶和胆碱酯酶的多靶点抑制剂：设计、合成和生物活性。

  摘要：

  合成了一系列 (S)-1-phenyl-3,4-dihydroisoquinoline-2(1H)-carboxamide 衍生物，并评估了对单胺氧化酶 (MAO)-A 和-B、乙酰胆碱酯酶 (AChE) 和丁酰胆碱酯酶 (BChE)。四种化合物（2i、2p、2t和2v）对MAO-A和MAO-B均表现出良好的抑制活性，两种化合物（2d和2j）对MAO-A表现出选择性抑制活性，IC50值为1.38和2.48 µM，分别。这些化合物均未显示出对 AChE 的抑制活性；然而，有 12 种化合物显示出对 BChE 的抑制活性。没有一种活性化合物显示出对 L929 细胞的细胞毒性。分子对接揭示了活性类似物与蛋白质受体氨基酸残基之间的几个重要相互作用。

  DOI：

  10.3390/molecules28041654

文献信息

• [EN] INHIBITORS OF 11ß -HYDROXYSTEROID DEHYDROGENASE TYPE 1<br/>[FR] INHIBITEURS DE LA 11?-HYDROXYSTÉROÏDE DÉSHYDROGÉNASE DE TYPE 1
  申请人：VITAE PHARMACEUTICALS INC

  公开号：WO2009108332A1

  公开（公告）日：2009-09-03

  This invention relates to novel compounds of the Formulae I or II and pharmaceutically acceptable salts thereof, and pharmaceutical compositions thereof which are useful for the therapeutic treatment of diseases associated with the modulation or inhibition of 11 β-HSD l in mammals.Formula (I).

  这项发明涉及到式I或II的新化合物及其药用盐，以及与之相关的药物组合物，用于治疗与哺乳动物中11β-HSD l的调节或抑制相关的疾病。Formula (I)。
• [EN] 3-OXO-1, 3-DIHYDRO-INDAZOLE-2-CARBOXYLIC ACID AMIDE DERIVATIVES AS PHOSPHOLIPASE INHIBITORS<br/>[FR] UTILISATION DE DERIVES AMIDES D'ACIDE 3-OXO-1,3-DIHYDRO-INDAZOLE-2-CARBOXYLIQUE COMME INHIBITEURS DE LA PHOSPHOLIPASE
  申请人：LILLY CO ELI

  公开号：WO2004093872A1

  公开（公告）日：2004-11-04

  The present invention provides a compound of formula I (1) wherein; R, is selected from the group consisting of C5-C13alky1;:C,-C,2haloalkyl, C4­C,2alkenyl, C4-C12alkynyl, or C,- C5alkylcycloalkyl, C3-C8cycloalkyl, C,­ C5alkylheterocyclic, and aryl, wherein the, cycloalkyl, cycloalkenyl, heterocyclic and aryl substituents are optionally substituted with onf to three substituents independently selected from C,-C8a)kyl, C,-C8haloalkyl,`C2-CBalkenyl, C2-C8a)kynyl, phenyl, benzyl, hydroxy, C,-C5 alkoxy, (C}12)m000C,-Csalkyl, (CH2)mNRaRb, and C,­C4alkylcycloalkyl; wherein Wand Rb are independently selected from hydrogen, C,­CBalkyl, C2-CBalkenyl, C2-CBalkynyl, and C,- C5alkylcycloalkyl; R2 is hydrogen; R3, R4, R5, and R6, are independently selected from hydrogen, C,-C12alkyl, C2­C,2haloalkyl, C2-C,2 alkenyl, C2-C12alkynyl, C,-Ct2alkylaryl, C,-C12alkylcyclohexyl, C,­ C12alkylcyclopentyl, C,-C1zalkylheterocyclic, (CH2)m000H, (CH2)mC0(C,-C,o)alkyl, (CH2)m COO(C,-C,o)alkyl, (CH2)mCOO(C,-C,o)alkylaryl, C,-C,oalkylamino, halo, (CH2)mCONH2, (CH2)rCONRaRb, phenyl, or aryl wherein each of the phenyl or aryl groups is optionally substituted with one to three groups independently selected from CBalkyl, C,-CBhaloalkyl, C2-CBalkenyl, CZ CBalkynyl, phenyl, benzyl, hydroxy, C,-C5 alkoxy, (CH2)m000C,-Csalkyl, and C,-C4alkylcycloalkyl; and wherein m is 0, 1, 2, or 3; R7 is selected from the group consisting of hydrogen, C,-Cloalkyl, C,­C,ohaloalkyl, C2-C,oalkenyl, C2-C,oalkynyl, C,-C6alkylaryl, C,-C6alkylcyclohexyl, C - C6aikylcyclopentyl, C,-C6alkylheterocyclic, or aryl; or a pharmaceutically acceptable sal lvate thereofi together with the use of such compounds for inhibiting hepatic lipase and/or endothelial lipase activity for treatment, amelioration or prevention of hepatic lipase and/or endothelial lipase-mediated diseases.

  本发明提供了一种式子I（1）的化合物，其中R选自C5-C13烷基，C3-C12卤代烷基，C4-C12烯基，C4-C12炔基，或C1-C5烷基环烷基，C3-C8环烷基，C1-C5烷基杂环，和芳基，其中环烷基，环烯基，杂环和芳基取代基可选择地独立地被C1-C8烷基，C1-C8卤代烷基，C2-C8烯基，C2-C8炔基，苯基，苄基，羟基，C1-C5烷氧基，（C12）m000C1-C5烷基，（CH2）mNRaRb和C1-C4烷基环烷基取代，其中W和Rb独立地选择氢，C1-C6烷基，C2-C6烯基，C2-C6炔基和C1-C5烷基环烷基；R2为氢；R3、R4、R5和R6独立地选择氢，C1-C12烷基，C2-C12卤代烷基，C2-C12烯基，C2-C12炔基，C1-C12烷基芳基，C1-C12烷基环己基，C1-C12烷基环戊基，C1-C12烷基杂环，（ ）m000H，（ ）mCO（C1-C4）烷基，（ ）mCOO（C1-C4）烷基，（ ）mCOO（C1-C4）烷基芳基，C1-C4烷基氨基，卤素，（ ）mCONH2，（ ）rCONRaRb，苯基或芳基，其中苯基或芳基中的每个取代基可选择地独立地被C1-C8烷基，C1-C8卤代烷基，C2-C8烯基，C2-C8炔基，苯基，苄基，羟基，C1-C5烷氧基，（C12）m000C1-C5烷基和C1-C4烷基环烷基取代；其中m为0、1、2或3；R7选自氢，C1-C6烷基，C1-C6卤代烷基，C2-C6烯基，C2-C6炔基，C1-C6烷基芳基，C1-C6烷基环己基，C1-C6烷基环戊基，C1-C6烷基杂环或芳基；或其药学上可接受的盐；以及使用这样的化合物来抑制肝脏脂肪酶和/或内皮脂肪酶活性，用于治疗、缓解或预防肝脏脂肪酶和/或内皮脂肪酶介导的疾病。
• [EN] HETEROAROMATIC UREA DERIVATIVES AS VR-1 RECEPTOR MODULATORS FOR TREATING PAIN<br/>[FR] DERIVES HETEROAROMATIQUES D'UREE EN TANT QUE MODULATEURS DU RECEPTEUR VR-1 POUR TRAITER LA DOULEUR
  申请人：MERCK SHARP & DOHME

  公开号：WO2003080578A1

  公开（公告）日：2003-10-02

  The present invention provides compounds of formula (I); pharmaceutically acceptable salts and N-oxides thereof in which A, B, D and E are C or N with the proviso that one or more are N, R1, R2, R3, R4, R5 and R6 are simple substituents, n is 0-3 and y is an aryl, heteroaryl, carbocyclyl or fused-carbocyclyl group; as VR-1 antagonists for treating conditions or diseases in which pain and/or inflammation predominates; the use of the same for manufacturing medicaments, pharmaceutical compositions comprising them and methods of treatment utilising them.

  本发明提供了式（I）的化合物；其药学上可接受的盐和N-氧化物，其中A、B、D和E是C或N，但其中一个或多个是N，R1、R2、R3、R4、R5和R6是简单的取代基，n为0-3，y是芳基、杂环芳基、碳环芳基或融合碳环芳基基团；作为VR-1拮抗剂，用于治疗以疼痛和/或炎症为主的疾病或症状；其用于制造药物、包含它们的药物组合物以及利用它们的治疗方法。
• 3-oxo-1, 3-dihydro-indazole-2-carboxylic acid amide derivatives as phospholipase inhibitors
  申请人：Eacho Irving Patrick

  公开号：US20060211755A1

  公开（公告）日：2006-09-21

  The present invention provides a compound of formula I (1) wherein; R, is selected from the group consisting of C 5 -C 13 alkyl; C,—C, 2 haloalkyl, C 4 C,2alkenyl, C 4 -C 12 alkynyl, or C,—C5alkylcycloalkyl, C3-C8cycloalkyl, C, C 5 alkylheterocyclic, and aryl, wherein the, cycloalkyl, cycloalkenyl, heterocyclic and aryl substituents are optionally substituted with one to three substituents independently selected from C,—C 8 a)kyl, C,—C 8 haloalkyl, ′C 2 -C B alkenyl, C2-C 8 a)kynyl, phenyl, benzyl, hydroxy, C,—C5 alkoxy, (C}12) m 000C,—Csalkyl, (CH2) m NR a R b , and C,C 4 alkylcycloalkyl; wherein W and R b are independently selected from hydrogen, C,C B alkyl, C 2 -C B alkenyl, C 2 -C B alkynyl, and C,—C5alkylcycloalkyl; R 2 is hydrogen; R3, R4, R5, and R6, are independently selected from hydrogen, C,—C 12 alkyl, C 2 C,2haloalkyl, C2-C,2 alkenyl, C 2 -C 12 alkynyl, C,—C 12 alkylaryl, C,—C 12 alkylcyclohexyl, C, C 12 alkylcyclopentyl, C,—C 12 alkylheterocyclic, (CH2) m 000H, (CH2) m C0(C,—C,o)alkyl, (CH 2 ) m COO(C,—C ,o )alkyl, (CH2) m COO(C 1 -C ,o )alkylaryl, C,—C ,o alkylamino, halo, (CH 2 ) m CONH 2 , (CH 2 ) r CONRaR b , phenyl, or aryl wherein each of the phenyl or aryl groups is optionally substituted with one to three groups independently selected from C B alkyl, C,—C B haloalkyl, C 2 -C B alkenyl, C Z C B alkynyl, phenyl, benzyl, hydroxy, C,—C5 alkoxy, (CH2) m 000C,—Csalkyl, and C,—C4alkylcycloalkyl; and wherein m is 0, 1, 2, or 3; R7 is selected from the group consisting of hydrogen, C,—C lo alkyl, C,C ,o haloalkyl, C 2 -C ,o alkenyl, C 2 -C ,o alkynyl, C,—C 6 alkylaryl, C,—C 6 alkylcyclohexyl, C—C 6 aikylcyclopentyl, C,—C 6 alkylheterocyclic, or aryl; or a pharmaceutically acceptable sallvate thereofi together with the use of such compounds for inhibiting hepatic lipase and/or endothelial lipase activity for treatment, amelioration or prevention of hepatic lipase and/or endothelial lipase-mediated diseases.

  本发明提供一种公式I（1）的化合物，其中：R选自C5-C13烷基；C，C2卤代烷基，C4-C2烯基，C4-C12炔基，或C，C5烷基环烷基，C3-C8环烷基，C，C5烷基杂环基和芳基，其中环烷基，环烯基，杂环和芳基取代基可选地独立地被选自C，C8烷基，C，C8卤代烷基，C2-CB烯基，C2-C8炔基，苯基，苄基，羟基，C，C5烷氧基，（C}12）m000C，C5烷基，（CH2）mNRaRb和C，C4烷基环烷基的一个到三个取代基所取代；其中W和Rb独立地选自氢，C，C8烷基，C2-CB烯基，C2-CB炔基和C，C5烷基环烷基；R2为氢；R3，R4，R5和R6独立地选自氢，C，C12烷基，C2-C，2卤代烷基，C2-C，2烯基，C2-C12炔基，C，C12烷基芳基，C，C12烷基环己基，C，C12烷基环戊基，C，C12烷基杂环基，（ ）m000H，（ ）mC0（C，C，o）烷基，（ ）mCOO（C，C，o）烷基，（ ）mCOO（C1-C，o）烷基芳基，C，C，o烷基氨基，卤素，（ ）mCONH2，（ ）rCONRaRb，苯基或芳基，其中苯基或芳基中的每个苯基或芳基可选地独立地被选自C烷基，C，C卤代烷基，C2-CB烯基，CZCB炔基，苯基，苄基，羟基，C，C5烷氧基，（ ）m000C，C5烷基和C，C4烷基环烷基的一个到三个基团所取代；其中m为0、1、2或3；R7选自氢，C，C6烷基，C，C6卤代烷基，C2-C，o烯基，C2-C，o炔基，C，C6烷基芳基，C，C6烷基环己基，C-C6烷基环戊基，C，C6烷基杂环基或芳基；或其药学上可接受的盐；以及使用这种化合物来抑制肝脏脂酶和/或内皮脂酶活性，用于治疗、改善或预防肝脏脂酶和/或内皮脂酶介导的疾病。
• Inhibitors Of 11Beta-Hydroxysteroid Dehydrogenase Type 1
  申请人：Claremon David A.

  公开号：US20110136821A1

  公开（公告）日：2011-06-09

  This invention relates to novel compounds of the Formulae I or II and pharmaceutically acceptable salts thereof, and pharmaceutical compositions thereof which are useful for the therapeutic treatment of diseases associated with the modulation or inhibition of 11 β-HSD 1 in mammals. Formula (I).

  本发明涉及公式I或II的新化合物及其药学上可接受的盐，以及其制备的药物组合物，用于治疗与哺乳动物中11β-HSD 1的调节或抑制相关的疾病。公式（I）。