N-[(5-chlorothiophen-2-yl)methyl]-3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)aniline | 1428555-11-6

• 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: N-[(5-chlorothiophen-2-yl)methyl]-3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)aniline
• CAS: 1428555-11-6
• 化学式: C₁₇H₁₈ClF₃N₂OS
• 分子量: 390.857
• InChiKey: GYEPDUPABPHDET-GFCCVEGCSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.2
• 重原子数：
  25
• 可旋转键数：
  5
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.41
• 拓扑面积：
  52.7
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  5-氯噻吩-2-甲醛 、 3-((r)-1-Methyl-pyrrolidin-3-yloxy)-4-trifluoromethyl-phenylamine 在 溶剂黄146 作用下， 以 二氯甲烷 为溶剂， 反应 16.0h， 生成 N-[(5-chlorothiophen-2-yl)methyl]-3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)aniline
  参考文献：
  名称：

  Deconstruction of sulfonamide inhibitors of the urotensin receptor (UT) and design and synthesis of benzylamine and benzylsulfone antagonists

  摘要：

  Potent small molecule antagonists of the urotensin receptor are described. These inhibitors were derived via systematically deconstructing a literature inhibitor to understand the basic pharmacophore and key molecular features required to inhibit the protein receptor. The series of benzylamine and benzylsulfone antagonists herein reported display a combination of nanomolar molecular and cellular potency as well as acceptable in vitro permeability and metabolic stability. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.01.105