5-(((2R,3S)-2-((R)-1-(3-(fluoromethyl)-5-(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)morpholino)methyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 恶嗪烷类
• 英文名称: 5-(((2R,3S)-2-((R)-1-(3-(fluoromethyl)-5-(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)morpholino)methyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
• 英文别名: 3-[[(2R,3S)-2-[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
• 化学式: C₂₃H₂₃F₅N₄O₃
• 分子量: 498.453
• InChiKey: WPLFAFGLMDXSDY-HBUDHLSFSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  35
• 可旋转键数：
  7
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.39
• 拓扑面积：
  75.2
• 氢给体数：
  2
• 氢受体数：
  10

反应信息

• 作为产物：
  描述：

  阿瑞吡坦 在 magnesium 、 溶剂黄146 作用下， 以 水 、 二甲基亚砜 为溶剂， 反应 5.0h， 以16%的产率得到5-(((2R,3S)-2-((R)-1-(3-(fluoromethyl)-5-(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)morpholino)methyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
  参考文献：
  名称：

  三氟甲基芳烃的选择性后期加氢脱氟：轻松获得二氟甲基芳烃

  摘要：

  开发了三氟甲基芳烃的选择性还原单脱氟反应。在金属镁的介导下，在乙酸存在下，在室温下获得各种二氟甲基化芳烃。该协议显示出对多种官能团的耐受性，它适用于复杂药物化合物的后期加氢脱氟，提供相应的 CF2H 类似物及其氘化 (CF2D) 对应物。

  DOI：

  10.1002/ejoc.201700396

文献信息

• PREPARATION METHOD OF 5-[[2(R)-[1(R)-[3,5-BIS(TRIFLUOROMETHYL) PHENYL]ETHOXY]-3(S)-4-FLUOROPHENYL-4-MORPHOLINYL]METHYL]-1,2-DIHYDRO-3H-1,2,4-TRIAZOLE-3-ONE
  申请人：Ji Jianxin

  公开号：US20130109853A1

  公开（公告）日：2013-05-02

  Disclosed is a synthesis method of a compound of formula 1,5-[[2(R)-[1(R)-[3,5-bis(trifluoromethyl)phenyl]ethoxyl]-3(S)-4-fluorophenyl-4-morpholinyl]methyl]-1,2-dihydro-3H-1,2,4-triazole-3-one (i.e. aprepitant), which comprises cyclizing a compound of formula 4 in a solvent, wherein R is C 1 -C 5 alkyl. The intermediate for preparing aprepitant is also disclosed. The present method is especially suitable for industrial production of aprepitant.

  本发明公开了一种化合物1,5-[[2(R)-[1(R)-[3,5-双(三氟甲基)苯基]乙氧基]-3(S)-4-氟苯基-4-吗啡啶基]甲基]-1,2-二氢-3H-1,2,4-三唑-3-酮（即阿普利坦）的合成方法，包括在溶剂中环化化合物4，其中R是C1-C5烷基。本发明还公开了制备阿普利坦的中间体。本方法特别适用于阿普利坦的工业生产。
• Method of using SAHA and Erlotinib for treating cancer
  申请人：Bunn Paul

  公开号：US20080221138A1

  公开（公告）日：2008-09-11

  The present invention relates to a method of treating cancer in a subject in need thereof, by administering to a subject in need thereof a first amount of a histone deacetylase (HDAC) inhibitor such as suberoylanilide hydroxamic acid (SAHA), or a pharmaceutically acceptable salt or hydrate thereof, and a second amount of one or more anti-cancer agents, including Erlotinib. The HDAC inhibitor and the anti-cancer agent may be administered to comprise therapeutically effective amounts. In various aspects, the effect of the HDAC inhibitor and the anti-cancer agent may be additive or synergistic.
• Method of treating cancers with SAHA and Pemetrexed
  申请人：Pluda James

  公开号：US20080269182A1

  公开（公告）日：2008-10-30

  The present invention relates to a method of treating cancer in a subject in need thereof, by administering to a subject in need thereof a first amount of a histone deacetylase (HDAC) inhibitor or a pharmaceutically acceptable salt or hydrate thereof, and a second amount of an anti-cancer agent. The HDAC inhibitor and the anti-cancer agent may be administered to comprise therapeutically effective amounts. In various aspects, the effect of the HDAC inhibitor and the anti-cancer agent may be additive or synergistic.
• Amorphous Aprepitant Coprecipitates
  申请人：Mathad Vijayavitthal Thippannachar

  公开号：US20080214535A1

  公开（公告）日：2008-09-04

  A coprecipitate comprising amorphous aprepitant and a pharmaceutically acceptable carrier is prepared by rapidly removing solvent from a solution containing aprepitant and the carrier.
• Methods of Treating Cancers with SAHA, Carboplatin, and Paclitaxel and Other Combination Therapies
  申请人：Chiao Judy

  公开号：US20090105329A1

  公开（公告）日：2009-04-23

  The present invention relates to a method of treating cancer in a subject in need thereof, by administering to a subject in need thereof an amount of a histone deacetylase (HDAC) inhibitor, e.g., suberoylanilide hydroxamic acid (SAHA), or a pharmaceutically acceptable salt or hydrate thereof, and an amount of one or more anticancer agents such as Carboplatin or Paclitaxel. The HDAC inhibitor and the anticancer agents may be administered to comprise therapeutically effective amounts.