| 1050669-59-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• CAS: 1050669-59-4
• 化学式: C₁₈H₂₀F₃NO₄S
• 分子量: 403.422
• InChiKey: PMPBRDHYEPBNBO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.78
• 重原子数：
  27.0
• 可旋转键数：
  8.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  75.63
• 氢给体数：
  2.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  在 sodium hydroxide 作用下， 以 1,4-二氧六环 为溶剂， 反应 18.0h， 生成 3,3,3-trifluoro-2-(((phenylmethyl)amino)methyl)-1,2-propanediol
  参考文献：
  名称：

  Efficient synthesis of an α-trifluoromethyl-α-tosyloxymethyl epoxide enabling stepwise double functionalisation to afford CF3-substituted tertiary alcohols

  摘要：

  The efficient synthesis of an alpha-trifluoromethyl-alpha-tosyloxymethyl epoxide is reported. This highly versatile building block may be reacted sequentially with two different nucleophiles to furnish alpha-trifluoromethyl tertiary alcohols. Furthermore, the two enantiomers of this key intermediate have been separated using chiral HPLC and the stereochemistry shown to be conserved during subsequent chemical manipulations. Finally, an enzyme-driven desymmetrisation approach has been successfully employed to confer chirality on an intermediate in the sequence. (c) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2008.06.011
• 作为产物：
  描述：

  [2-(trifluoromethyl)-2-oxiranyl]methyl 4-methylbenzenesulfonate 、 苄胺 以 1,4-二氧六环 为溶剂， 反应 18.0h， 生成
  参考文献：
  名称：

  Efficient synthesis of an α-trifluoromethyl-α-tosyloxymethyl epoxide enabling stepwise double functionalisation to afford CF3-substituted tertiary alcohols

  摘要：

  The efficient synthesis of an alpha-trifluoromethyl-alpha-tosyloxymethyl epoxide is reported. This highly versatile building block may be reacted sequentially with two different nucleophiles to furnish alpha-trifluoromethyl tertiary alcohols. Furthermore, the two enantiomers of this key intermediate have been separated using chiral HPLC and the stereochemistry shown to be conserved during subsequent chemical manipulations. Finally, an enzyme-driven desymmetrisation approach has been successfully employed to confer chirality on an intermediate in the sequence. (c) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2008.06.011

文献信息

• Aryl aminopyrazole benzamides as oral non-steroidal selective glucocorticoid receptor agonists
  作者：Heather A. Barnett、Diane M. Coe、Tony W.J. Cooper、Torquil I. Jack、Haydn T. Jones、Simon J.F. Macdonald、Iain M. McLay、Natalie Rayner、Rosemary Z. Sasse、Tracy J. Shipley、Phil A. Skone、Graham I. Somers、Simon Taylor、Iain J. Uings、James M. Woolven、Gordon G. Weingarten

  DOI：10.1016/j.bmcl.2008.10.128

  日期：2009.1

  Aryl aminopyrazole amides capped with N-alkylbenzamides 13-16 are selective glucocorticoid receptor agonists. 2,6-Disubstituted benzamides have prednisolone-like potency or better in vitro. Good oral exposure was demonstrated in the rat, with compounds with lower lipophilicity, for example N-hydroxyethyl benzamides (e.g., 16e). (C) 2008 Elsevier Ltd. All rights reserved.