4-methyl-3'-trifluoromethyl-3,4,5,6-tetrahydro-2H-[1,2']bipyridinyl-5'-carboxylic acid (3-methoxy-phenyl)-amide | 1110782-14-3

• 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: 4-methyl-3'-trifluoromethyl-3,4,5,6-tetrahydro-2H-[1,2']bipyridinyl-5'-carboxylic acid (3-methoxy-phenyl)-amide
• 英文别名: N-(3-methoxyphenyl)-6-(4-methylpiperidin-1-yl)-5-(trifluoromethyl)pyridine-3-carboxamide
• CAS: 1110782-14-3
• 化学式: C₂₀H₂₂F₃N₃O₂
• 分子量: 393.409
• InChiKey: BPGSKMFBMXLBMW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.3
• 重原子数：
  28
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  54.5
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  4-甲基哌啶 、 6-chloro-N-(3-methoxy-phenyl)-5-trifluoromethyl-nicotinamide 以 N-甲基吡咯烷酮 为溶剂， 反应 0.25h， 以71%的产率得到4-methyl-3'-trifluoromethyl-3,4,5,6-tetrahydro-2H-[1,2']bipyridinyl-5'-carboxylic acid (3-methoxy-phenyl)-amide
  参考文献：
  名称：

  Selective antagonists of mouse trace amine-associated receptor 1 (mTAAR1): Discovery of EPPTB (RO5212773)

  摘要：

  High throughput screening of the Roche compound library identified benzanilides such as 1 and 2 as antagonists of TAAR1. Optimisation of this hit series led to the first selective TAAR1 antagonist (N-(3-Ethoxy-phenyl)-4-pyrrolidin-1-yl-3-trifluoromethyl-benzamide EPPTB (RO5212773, 9f) having IC(50) of 28 nM at mouse TAAR1. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.12.075

文献信息

• BENZAMIDE DERIVATIVES AND THEIR USE FOR TREATING CNS DISORDERS
  申请人：Galley Guido

  公开号：US20090036420A1

  公开（公告）日：2009-02-05

  The present invention relates to methods of treating CNS disorders with a compound of formula I wherein X, R 1 , R 2 , R 3 , R 4 , R 5 , R 6 , R 7 , and R 8 are as defined in the specification and pharmaceutically acceptable acid addition salts thereof.

  本发明涉及使用式I中的化合物治疗中枢神经系统疾病的方法，其中X、R1、R2、R3、R4、R5、R6、R7和R8如说明书中所定义，并且包括药学上可接受的酸盐。
• Selective antagonists of mouse trace amine-associated receptor 1 (mTAAR1): Discovery of EPPTB (RO5212773)
  作者：Henri Stalder、Marius C. Hoener、Roger D. Norcross

  DOI：10.1016/j.bmcl.2010.12.075

  日期：2011.2

  High throughput screening of the Roche compound library identified benzanilides such as 1 and 2 as antagonists of TAAR1. Optimisation of this hit series led to the first selective TAAR1 antagonist (N-(3-Ethoxy-phenyl)-4-pyrrolidin-1-yl-3-trifluoromethyl-benzamide EPPTB (RO5212773, 9f) having IC(50) of 28 nM at mouse TAAR1. (C) 2010 Elsevier Ltd. All rights reserved.