N-[1-(5-chloropyridin-2-yl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-5-phenyl-1H-1,2,4-triazol-3-amine | 1552291-45-8

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 二苯乙烯类
• 英文名称: N-[1-(5-chloropyridin-2-yl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-5-phenyl-1H-1,2,4-triazol-3-amine
• CAS: 1552291-45-8
• 化学式: C₂₈H₂₀ClF₄N₅
• 分子量: 537.947
• InChiKey: WTHJRWWVMQRDHW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.5
• 重原子数：
  38
• 可旋转键数：
  7
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  66.5
• 氢给体数：
  2
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  N-[1-(5-chloropyridin-2-yl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-5-phenyl-1H-1,2,4-triazol-3-amine 在 碳酸氢钠 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 三乙胺 作用下， 以 氯仿 、 水 、 1,2-二氯乙烷 为溶剂， 生成 N-(1-(5-chloropyridin-2-yl)-1-(3-fluoro-5-(trifluoromethyl)phenyl)-2-phenylethyl)benzo[d]oxazol-2-amine
  参考文献：
  名称：

  Diphenylpyridylethanamine (DPPE)-based aminoheterocycles as cholesteryl ester transfer protein inhibitors

  摘要：

  A series of diphenylpyridylethanamine-based inhibitors of cholesteryl ester transfer protein with aminoheterocycles appended onto the N-terminus of the chemotype were explored as urea mimetics. Potent compounds were discovered and were further optimized to improve metabolic stability and PXR trans-activation profile. (C) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.12.088
• 作为产物：
  描述：

  N-((1-(5-chloropyridin-2-yl)-1-(3-fluoro-5-(trifluoromethyl)phenyl)-2-phenylethyl)carbamothioyl)benzamide 在 silver nitrate 、 三乙胺 、 肼 作用下， 以 N,N-二甲基甲酰胺 、 乙腈 为溶剂， 反应 6.0h， 生成 N-[1-(5-chloropyridin-2-yl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-5-phenyl-1H-1,2,4-triazol-3-amine
  参考文献：
  名称：

  Diphenylpyridylethanamine (DPPE)-based aminoheterocycles as cholesteryl ester transfer protein inhibitors

  摘要：

  A series of diphenylpyridylethanamine-based inhibitors of cholesteryl ester transfer protein with aminoheterocycles appended onto the N-terminus of the chemotype were explored as urea mimetics. Potent compounds were discovered and were further optimized to improve metabolic stability and PXR trans-activation profile. (C) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.12.088

文献信息

• HETEROCYCLIC CETP INHIBITORS
  申请人：Wang Yufeng

  公开号：US20070135467A1

  公开（公告）日：2007-06-14

  Compounds of formula Ia and Ib wherein A, B, C and R 1 are described herein.

  本文描述的是化学式Ia和Ib的化合物，其中A、B、C和R1被定义。
• US7652023B2
  申请人：——

  公开号：US7652023B2

  公开（公告）日：2010-01-26
• Diphenylpyridylethanamine (DPPE)-based aminoheterocycles as cholesteryl ester transfer protein inhibitors
  作者：Yufeng Wang、Wu Yang、Heather J. Finlay、Lalgudi S. Harikrishnan、Ji Jiang、Muthoni G. Kamau、Katy Van Kirk、David S. Nirschl、David S. Taylor、Alice Ye A. Chen、Xiaohong Yin、Paul G. Sleph、Richard Z. Yang、Christine S. Huang、Leonard P. Adam、R. Michael Lawrence、Ruth R. Wexler、Mark E. Salvati

  DOI：10.1016/j.bmcl.2013.12.088

  日期：2014.2

  A series of diphenylpyridylethanamine-based inhibitors of cholesteryl ester transfer protein with aminoheterocycles appended onto the N-terminus of the chemotype were explored as urea mimetics. Potent compounds were discovered and were further optimized to improve metabolic stability and PXR trans-activation profile. (C) 2014 Elsevier Ltd. All rights reserved.