3-(3,5-difluoro-4-(trifluoromethyl)phenyl)propanoic acid | 1010389-96-4

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 苯丙酸
• 英文名称: 3-(3,5-difluoro-4-(trifluoromethyl)phenyl)propanoic acid
• 英文别名: 3-(3,5-difluoro-4-trifluoromethylphenyl)propionic acid；3-(3,5-Difluoro-4-trifluoromethyl-phenyl)-propionic acid；3-[3,5-difluoro-4-(trifluoromethyl)phenyl]propanoic acid
• CAS: 1010389-96-4
• 化学式: C₁₀H₇F₅O₂
• 分子量: 254.156
• InChiKey: HLSRAOBRNLJNJI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  17
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  37.3
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  3-(3,5-difluoro-4-(trifluoromethyl)phenyl)propanoic acid 、 2-(1-乙基-3-甲基-1H-吡唑-5-基)乙胺 在 benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate 、 N,N-二异丙基乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成
  参考文献：
  名称：

  Novel pyrazolo-tetrahydropyridines as potent orexin receptor antagonists

  摘要：

  A novel series of dual orexin receptor antagonists was prepared by heteroaromatic five-membered ring system replacement of the dimethoxyphenyl moiety contained in the tetrahydroisoquinoline core skeleton of almorexant. Thus, replacement of the dimethoxyphenyl by a substituted pyrazole and additional optimization of the substitution pattern of the phenethyl motif allowed the identification of potent antagonists with low nanomolar affinity for hOX(1)R and hOX(2)R. The synthesis and structure-activity relationship of these novel antagonists will be discussed in this communication. These investigations furnished several suitable candidates for further evaluation in in vivo studies in rats. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.01.070
• 作为产物：
  描述：

  3-(3,5-二氟-4-三氟甲基苯基)丙酸丁酯 在 sodium hydroxide 、 水 、 盐酸 作用下， 以 甲醇 、 水 为溶剂， 反应 0.75h， 以99%的产率得到3-(3,5-difluoro-4-(trifluoromethyl)phenyl)propanoic acid
  参考文献：
  名称：

  WO2008/26149

  摘要：

  公开号：

文献信息

• [EN] SMALL MOLECULE ALBUMIN BINDERS<br/>[FR] LIANTS D'ALBUMINE À PETITES MOLÉCULES
  申请人：UNIV OREGON HEALTH & SCIENCE

  公开号：WO2022040607A1

  公开（公告）日：2022-02-24

  Compounds are described having albumin binding groups, where said compounds can be complexed with therapeutic and/or diagnostic agents and further can include targeting functionality. When introduced into the circulatory system the compounds and complexes bind serum albumin, and thereby exhibit useful properties including enhanced circulatory half-life, improved uptake by target tissues, and improved target/nontarget ratios. These properties make the compounds and complexes useful in therapeutic and diagnostic methods.

  描述了具有白蛋白结合基团的化合物，这些化合物可以与治疗和/或诊断剂形成复合物，并且可以包括靶向功能。当引入循环系统中时，这些化合物和复合物会结合血清白蛋白，从而表现出有用的特性，包括增强的循环半衰期、靶组织的摄取率提高以及改善的靶/非靶比率。这些特性使得这些化合物和复合物在治疗和诊断方法中非常有用。
• 1,4,5,6,7,8-HEXAHYDRO-1,2,5-TRIAZA-AZULENE DERIVATIVES AS OREXIN RECEPTOR ANTAGONISTS
  申请人：Aissaoui Hamed

  公开号：US20100029617A1

  公开（公告）日：2010-02-04

  The invention relates to 1,4,5,6,7,8-hexahydro-1,2,5-triaza-azulene derivatives and their use as orexin receptor antagonists.

  该发明涉及1,4,5,6,7,8-六氢-1,2,5-三氮杂-蓝花烷衍生物及其作为脑下垂体前叶皮质激素受体拮抗剂的用途。
• 5,6,7,8-TETRAHYDRO-IMIDAZO[1,5-A]PYRAZINE DERIVATIVES
  申请人：Aissaoui Hamed

  公开号：US20100093740A1

  公开（公告）日：2010-04-15

  The invention relates to 5,6,7,8-tetrahydro-imidazo[1,5-a]pyrazine derivatives of formula (I), wherein X represents CH 2 or O; R 1 represents a phenyl group, which group is independently mono-, di-, or tri-substituted wherein the substituents are independently selected from the group consisting of (C 1-4 )alkyl, (C 1-4 )alkoxy, halogen, cyano, trifluoromethoxy and trifluoromethyl; R 2 represents (C 1-4 )alkyl, (C 1-4 )alkoxy, (C 2-4 )alkenyl, halogen, cyano, hydroxymethyl, trifluoromethyl, C(O)NR 5 R 6 or cyclopropyl; R 3 represents (C 1-4 )alkyl, (C 1-4 )alkoxy-methyl or halogen; R 4 represents (C 1-4 )alkyl; R 5 represents hydrogen or (C 1-4 )alkyl; and R 6 represents hydrogen or (C 1-4 )alkyl. The invention also relates to pharmaceutically acceptable salts of such compounds; and to the use of such compounds as medicaments; especially as orexin receptor antagonists.

  本发明涉及公式（I）的5,6,7,8-四氢咪唑[1,5-a]吡嗪衍生物，其中X代表CH2或O; R1代表苯基，该基团独立地单取代、双取代或三取代，其中取代基独立地选自由（C1-4）烷基，（C1-4）烷氧基，卤素，氰基，三氟甲氧基和三氟甲基的群组; R2代表（C1-4）烷基，（C1-4）烷氧基，（C2-4）烯基，卤素，氰基，羟甲基，三氟甲基，C（O）NR5R6或环丙基; R3代表（C1-4）烷基，（C1-4）烷氧甲基或卤素; R4代表（C1-4）烷基; R5代表氢或（C1-4）烷基; R6代表氢或（C1-4）烷基。本发明还涉及这种化合物的药学上可接受的盐;以及将这种化合物用作药物的用途;特别是作为促进睡眠激素受体拮抗剂。
• 1,4,5,6, 7,8-HEXAHYDRO-I^1S-TRIAZA-AZULENE DERIVATIVES AS OREXIN RECEPTOR ANTAGONISTS
  申请人：Actelion Pharmaceuticals Ltd.

  公开号：EP2059520A1

  公开（公告）日：2009-05-20
• 1,4,5,6,7,8-HEXAHYDRO-I,2,5-TRIAZA-AZULENE DERIVATIVES AS OREXIN RECEPTOR ANTAGONISTS
  申请人：Actelion Pharmaceuticals Ltd.

  公开号：EP2059520B1

  公开（公告）日：2010-02-24