1-[(1S)-1-(5-chloropyridin-2-yl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-[(3R)-oxolan-3-yl]urea | 939417-75-1

• 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: 1-[(1S)-1-(5-chloropyridin-2-yl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-[(3R)-oxolan-3-yl]urea
• CAS: 939417-75-1
• 化学式: C₂₅H₂₂ClF₄N₃O₂
• 分子量: 507.915
• InChiKey: DHMLGNAZPHKXCU-QPPBQGQZSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5
• 重原子数：
  35
• 可旋转键数：
  6
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.28
• 拓扑面积：
  63.2
• 氢给体数：
  2
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  (S)-1-(5-chloropyridin-2-yl)-1-(3-fluoro-5-(trifluoromethyl)phenyl)-2-phenylethanamine 在 potassium carbonate 、 N,N-二异丙基乙胺 作用下， 以 1,4-二氧六环 、 二氯甲烷 为溶剂， 生成 1-[(1S)-1-(5-chloropyridin-2-yl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-[(3R)-oxolan-3-yl]urea
  参考文献：
  名称：

  Identification of a potent and metabolically stable series of fluorinated diphenylpyridylethanamine-based cholesteryl ester transfer protein inhibitors

  摘要：

  A novel series of diphenylpyridylethanamine-based inhibitors of cholesteryl ester transfer protein is described. Optimization of the urea moiety, particularly by incorporation of fluorine, is explored to balance in vitro metabolic stability with CETP potency in the whole plasma assay. (c) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.08.011

文献信息

• HETEROCYCLIC CETP INHIBITORS
  申请人：Salvati E. Mark

  公开号：US20070161685A1

  公开（公告）日：2007-07-12

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

  式Ia和Ib的化合物 其中A、B、C和R1 如本文所述。
• US7888376B2
  申请人：——

  公开号：US7888376B2

  公开（公告）日：2011-02-15
• Identification of a potent and metabolically stable series of fluorinated diphenylpyridylethanamine-based cholesteryl ester transfer protein inhibitors
  作者：Michael M. Miller、Yalei Liu、Ji Jiang、James A. Johnson、Muthoni Kamau、David S. Nirschl、Yufeng Wang、Lalgudi Harikrishnan、David S. Taylor、Alice Ye A. Chen、Xiaohong Yin、Ramakrishna Seethala、Tara L. Peterson、Tatyana Zvyaga、Jun Zhang、Christine S. Huang、Ruth R. Wexler、Michael A. Poss、R. Michael Lawrence、Leonard P. Adam、Mark E. Salvati

  DOI：10.1016/j.bmcl.2012.08.011

  日期：2012.10

  A novel series of diphenylpyridylethanamine-based inhibitors of cholesteryl ester transfer protein is described. Optimization of the urea moiety, particularly by incorporation of fluorine, is explored to balance in vitro metabolic stability with CETP potency in the whole plasma assay. (c) 2012 Elsevier Ltd. All rights reserved.