3-氟-4-(三氟甲基)硫代苯甲酰胺 | 317319-16-7

• 物质功能分类: 有机原料 - 氨基化合物 - 酰胺类化合物
• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 3-氟-4-(三氟甲基)硫代苯甲酰胺
• 中文别名: 3-氟-4-三氟甲基硫代苯甲酰胺
• 英文名称: 3-fluoro-4-(trifluoromethyl)thiobenzamide
• 英文别名: 3-Fluoro-4-(trifluoromethyl)benzenecarbothioamide
• CAS: 317319-16-7
• 化学式: C₈H₅F₄NS
• mdl: MFCD07369414
• 分子量: 223.194
• InChiKey: MSKNBFPBZIJNML-UHFFFAOYSA-N

物化性质

• 熔点：
  102-104°C
• 溶解度：
  可溶于二氯甲烷、乙醚、乙酸乙酯、甲醇

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  14
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.125
• 拓扑面积：
  58.1
• 氢给体数：
  1
• 氢受体数：
  5

安全信息

• 危险等级：
  IRRITANT
• 海关编码：
  2930909090

反应信息

• 作为反应物：
  描述：

  3-氟-4-(三氟甲基)硫代苯甲酰胺 在 lithium aluminium tetrahydride 、 甲基磺酰氯 、 三乙胺 作用下， 以 四氢呋喃 、 乙醇 、 二氯甲烷 为溶剂， 生成 2-[3-氟-4-(三氟甲基)苯基]-4-甲基-5-氯甲基噻唑
  参考文献：
  名称：

  Novel selective small molecule agonists for peroxisome proliferator-activated receptor δ (PPARδ)—synthesis and biological activity

  摘要：

  We report the synthesis and biological activity of a new series of small molecule agonists of the human Peroxisome Proliferator-Activated Receptor delta (PPARdelta). Several hits were identified from our original libraries containing lipophilic carboxylic acids. Optimization of these hits by structure-guided design led to 7k (GW501516) and 71 (GW0742), which shows an EC50 Of 1.1 nM against PPARdelta with 1000-fold selectivity over the other human subtypes. (C) 2003 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(03)00207-5

文献信息

• Thiazole derivatives for treating ppar related disorders
  申请人：——

  公开号：US20040063964A1

  公开（公告）日：2004-04-01

  The present invention provides compounds of formula (I). These compounds are used for the treatment of PPAR related diseases. 1

  本发明提供了式(I)的化合物。这些化合物用于治疗与PPAR相关的疾病。
• [EN] THIAZOLE DERIVATIVES FOR TREATING PPAR RELATED DISORDERS<br/>[FR] DERIVES THIAZOLE DESTINES AU TRAITEMENT DE TROUBLES ASSOCIES A DES RECEPTEURS PPAR
  申请人：GLAXO GROUP LTD

  公开号：WO2002062774A1

  公开（公告）日：2002-08-15

  The present invention provides compounds of formula (I). These compounds are used for the treatment of PPAR related diseases.

  本发明提供了式(I)的化合物。这些化合物用于治疗与PPAR相关的疾病。
• THIAZOLE DERIVATIVES FOR TREATING PPAR RELATED DISORDERS
  申请人：Cadilla Rodolfo

  公开号：US20060276519A1

  公开（公告）日：2006-12-07

  The present invention provides combinations of compounds of formula (I) and other therapeutic agents for the treatment of PPAR related diseases.

  本发明提供了式(I)化合物和其他治疗剂的组合物，用于治疗与PPAR相关的疾病。
• Novel selective small molecule agonists for peroxisome proliferator-activated receptor δ (PPARδ)—synthesis and biological activity
  作者：Marcos L. Sznaidman、Curt D. Haffner、Patrick R. Maloney、Adam Fivush、Esther Chao、Donna Goreham、Michael L. Sierra、Christelle LeGrumelec、H.Eric Xu、Valerie G. Montana、Millard H. Lambert、Timothy M. Willson、William R. Oliver、Daniel D. Sternbach

  DOI：10.1016/s0960-894x(03)00207-5

  日期：2003.5

  We report the synthesis and biological activity of a new series of small molecule agonists of the human Peroxisome Proliferator-Activated Receptor delta (PPARdelta). Several hits were identified from our original libraries containing lipophilic carboxylic acids. Optimization of these hits by structure-guided design led to 7k (GW501516) and 71 (GW0742), which shows an EC50 Of 1.1 nM against PPARdelta with 1000-fold selectivity over the other human subtypes. (C) 2003 Elsevier Science Ltd. All rights reserved.
• THIAZOLE DERIVATIVES FOR TRAEING PPAR RELATED DISORDERS
  申请人：SMITHKLINE BEECHAM CORPORATION

  公开号：EP1343773B1

  公开（公告）日：2006-11-02