3-硝基-4-(三氟甲基)苯甲酰氯 | 1049103-00-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 3-硝基-4-(三氟甲基)苯甲酰氯
• 英文名称: 3-nitro-4-(trifluoromethyl)benzoyl chloride
• CAS: 1049103-00-5
• 化学式: C₈H₃ClF₃NO₃
• 分子量: 253.565
• InChiKey: HXZPWKICRNMTMP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  16
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  62.9
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  3-硝基-4-(三氟甲基)苯甲酰氯 在 吡啶 、 三氯化铝 、 铁粉 、 溶剂黄146 作用下， 以 二氯甲烷 为溶剂， 生成 N-[5-benzoyl-2-(trifluoromethyl)phenyl]-5-tert-butyl-2-methylpyrazole-3-carboxamide
  参考文献：
  名称：

  Utility of Complementary Molecular Reactivity and Molecular Recognition (CMR/R) Technology and Polymer-Supported Reagents in the Solution-Phase Synthesis of Heterocyclic Carboxamides

  摘要：

  The use of our recently reported chemical library purification strategy in the development of a herbicidal lead, N-(3-benzoylphenyl)-3-(1,1-dimethylethyl)-1-methyl-1H-pyrazole-5-carboxamide (3), is described. The approach applying fundamental properties of complementary molecular reactivity and molecular recognition (CMR/R) as the basis for a general purification strategy was utilized. Polymeric reagents were used in the synthesis to generate reactive species involved in product formation, and complementary molecular reactivity/molecular recognition polymer 8 (CMR/R polymer 8) was used in the solution-phase syntheses of building blocks, primary libraries, and lead refinement libraries. An extension of the CMR/R methodology was applied, utilizing a sequestration enabling reagent (SER), transforming a reactant into an electrophilic species sequestrable by CMR/R polymer 8. This library purification strategy enabled rapid lead generation and lead refinement to afford herbicide 27o. The CMR/R solid-phase purification technique enabled a simple, general, and powerful protocol, eliminating the usual tedious and time-consuming methods required for solution-phase product purification. The result was the synthesis of hundreds of compounds, prepared in a relatively short time, leading to a compound with a 4-fold improvement in herbicidal activity over the initial lead.

  DOI：

  10.1021/jo970571i
• 作为产物：
  描述：

  3-硝基-4-三氟甲基苯甲酸 在 草酰氯 、 N,N-二甲基甲酰胺 作用下， 以 二氯甲烷 为溶剂， 反应 4.0h， 生成 3-硝基-4-(三氟甲基)苯甲酰氯
  参考文献：
  名称：

  [EN] AMIDE DERIVATIVES
  [FR] DERIVES D'AMIDES

  摘要：

  本发明涉及一种公式(I)的化合物，其中m为0-2，每个R1均为诸如羟基、卤素、三氟甲基杂环和杂环氧基的基团；R2是卤素、三氟甲基或（1-6C）烷基；R3是氢、卤素或（1-6C）烷基；R4是（3-6C）环烷基；或其药用可接受的盐；其制备过程、含有它们的药物组合物以及它们在治疗由细胞因子介导的疾病或医疗状况中的用途。

  公开号：

  WO2005042502A1

文献信息

• [EN] AMIDE DERIVATIVES<br/>[FR] DERIVES D'AMIDES
  申请人：ASTRAZENECA AB

  公开号：WO2005042502A1

  公开（公告）日：2005-05-12

  The invention concerns a compound of the Formula (I) wherein m is 0-2 and each R1 is a group such as hydroxy, halogeno, trifluoromethyl heterocyclyl and heterocyclyloxy; R2 is halogeno, trifluoromethyl or (1-6C)alkyl; R3 is hydrogen, halogeno or (1-6C)alkyl; and R4 is (3-6C)cycloalkyl;or pharmaceutically-acceptable salts thereof; processes for their preparation, pharmaceutical compositions containing them and their use in the treatment of diseases or medical condions mediated by cytokines.

  本发明涉及一种公式(I)的化合物，其中m为0-2，每个R1均为诸如羟基、卤素、三氟甲基杂环和杂环氧基的基团；R2是卤素、三氟甲基或（1-6C）烷基；R3是氢、卤素或（1-6C）烷基；R4是（3-6C）环烷基；或其药用可接受的盐；其制备过程、含有它们的药物组合物以及它们在治疗由细胞因子介导的疾病或医疗状况中的用途。
• [EN] 3H-IMIDAZO [4, 5 -C] PYRIDINE- 6 -CARBOXAMIDES AS ANTI- INFLAMMATORY AGENTS<br/>[FR] 3H-IMIDAZO[4,5-C]PYRIDINE-6-CARBOXAMIDES EN TANT QU'ANTI-INFLAMMATOIRES
  申请人：BOEHRINGER INGELHEIM INT

  公开号：WO2010100249A1

  公开（公告）日：2010-09-10

  The present invention relates to compounds of general formula (I) in which A, L, M, Q2, Q3, Q4, R1, R5, Ra, Rb, Rc, W, X, Y, Z1, Z2, Z3 are defined in the description, the salts thereof, particularly the physiologically acceptable salts thereof. The compounds are of potential utility in the treatment and/or prevention of inflammatory diseases and associated conditions, in particular, in the treatment and/or prevention of pain. The invention also relates to the use of such compounds as medicaments, to pharmaceutical compositions containing them, and to their preparation.

  本发明涉及通式(I)中的化合物，其中A、L、M、Q2、Q3、Q4、R1、R5、Ra、Rb、Rc、W、X、Y、Z1、Z2、Z3在描述中有定义，及其盐，特别是其生理上可接受的盐。这些化合物可能在治疗和/或预防炎症性疾病及相关症状方面具有潜在的用途，特别是在治疗和/或预防疼痛方面。本发明还涉及将这些化合物用作药物、含有它们的药物组合物以及它们的制备。
• TETRAHYDRO-PYRAZOLO-PYRIDINE THIOETHER MODULATORS OF CATHEPSIN S
  申请人：Ameriks Michael K.

  公开号：US20090099157A1

  公开（公告）日：2009-04-16

  Tetrahydro-pyrazolo-pyridine thioether compounds are described, which are useful as cathepsin S modulators. Such compounds may be used in pharmaceutical compositions and methods for the treatment of disease states, disorders, and conditions mediated by cathepsin S activity, such as psoriasis, pain, multiple sclerosis, atherosclerosis, and rheumatoid arthritis.

  描述了四氢-吡唑-吡啶硫醚化合物，它们可用作猫hepsin S调节剂。这些化合物可用于制备药物组合物和治疗疾病状态、疾病和病情的方法，这些疾病状态、疾病和病情是由猫hepsin S活性介导的，例如银屑病、疼痛、多发性硬化症、动脉硬化和类风湿性关节炎。
• NEW COMPOUNDS
  申请人：PFAU Roland

  公开号：US20120196897A1

  公开（公告）日：2012-08-02

  The present invention relates to compounds of general formula I in which A, L, M, Q 2 , Q 3 , Q 4 , R 1 , R 5 , R a , R b , R c , W, X, Y, Z 1 , Z 2 , Z 3 are defined in the description, the salts thereof, particularly the physiologically acceptable salts thereof. The compounds are of potential utility in the treatment and/or prevention of inflammatory diseases and associated conditions, in particular, in the treatment and/or prevention of pain. The invention also relates to the use of such compounds as medicaments, to pharmaceutical compositions containing them, and to their preparation.

  本发明涉及一般式I的化合物，其中A，L，M，Q2，Q3，Q4，R1，R5，Ra，Rb，Rc，W，X，Y，Z1，Z2，Z3在描述中定义，其盐，特别是其生理上可接受的盐。这些化合物在治疗和/或预防炎症性疾病和相关病症方面具有潜在的用途，特别是在治疗和/或预防疼痛方面。本发明还涉及将这些化合物用作药物、包含它们的制药组合物以及它们的制备。
• NOVEL COMPOUNDS
  申请人：BAYER PHARMA AKTIENGESELLSCHAFT

  公开号：US20160263122A1

  公开（公告）日：2016-09-15

  The present invention relates to substituted N-(phenyl-heteroaryl)-3-acetylamino-benzamides and N-[3-(acetylamino)phenyl]-phenyl-heteroaryl-carboxamides of general formula (I) as described and defined herein, to methods of preparing said compounds, to intermediate compounds useful for preparing said compounds, to pharmaceutical compositions and combinations comprising said compounds and to the use of said compounds for manufacturing a pharmaceutical composition for the treatment or prophylaxis of a disease such as cancer, wherein i.a.: L A represents an optionally substituted methylene or ethylene group; L B represents —N(H)—C(═0)- or —C(═0)—N(H)—; R 1 represents an optionally substituted 5- to 8-membered heterocycloalkyl, 4- to 10-membered heterocycloalkenyl, aryl, heteroaryl or —N(R7)(Ci-C6-alkyl) group; R 2 represents an optionally substituted 5- or 6-membered heteroaryl group; R 3 represents an optionally substituted phenyl group.

  本发明涉及一般式（I）所描述和定义的取代N-苯基-杂环基-3-乙酰氨基苯甲酰胺和N-[3-(乙酰氨基)苯基]-苯基-杂环基-羧酰胺，以制备该化合物的方法，用于制备该化合物的中间体化合物，包含该化合物的制药组合物和组合物，以及用于制造治疗或预防癌症等疾病的制药组合物的使用，其中：LA表示可选择取代的亚甲基或乙烯基；LB表示-N(H)-C(═0)-或-C(═0)-N(H)-；R1表示可选择取代的5-至8-成员杂环烷基，4-至10-成员杂环烷基烯基，芳基，杂环芳基或-N(R7)(Ci-C6-烷基)基团；R2表示可选择取代的5-或6-成员杂环基团；R3表示可选择取代的苯基团。