C,C'-bis-tert-butyl N-4-amino-2-trifluoromethylphenyl | 1089725-60-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: C,C'-bis-tert-butyl N-4-amino-2-trifluoromethylphenyl
• 英文别名: tert-butyl N-[4-amino-2-(trifluoromethyl)phenyl]-N-tert-butoxycarbonylcarbamate；C,C'-Bis-tert-butyl N-4-amino-2-trifluoromethylphenyl)iminodicarbonate；tert-butyl N-[4-amino-2-(trifluoromethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• CAS: 1089725-60-9
• 化学式: C₁₇H₂₃F₃N₂O₄
• 分子量: 376.376
• InChiKey: QCRGRVUAKQVTQI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4
• 重原子数：
  26
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  81.9
• 氢给体数：
  1
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  C,C'-bis-tert-butyl N-4-amino-2-trifluoromethylphenyl 在 N,N-二异丙基乙胺 、 三氟乙酸 作用下， 以 二氯甲烷 、 溶剂黄146 为溶剂， 生成
  参考文献：
  名称：

  Lead optimization of the VU0486321 series of mGlu1 PAMs. Part 1: SAR of modifications to the central aryl core

  摘要：

  This Letter describes the lead optimization of the VU0486321 series of mGlu(1) positive allosteric modulators (PAMs). While first generation PAMs from Roche were reported in the late 1990s, little effort has focused on the development of mGlu(1) PAMs since. New genetic data linking loss-of-function mutant mGlu(1) receptors to schizophrenia, bipolar disorder and other neuropsychiatric disorders has rekindled interest in the target, but the ideal in vivo probe, for example, with good PK, brain penetration and low plasma protein binding, for robust target validation has been lacking. Here we describe the first modifications to the central aryl core of the VU0486321 series, where robust SAR was noted. Moreover, structural variants were identified that imparted selectivity (up to >793-fold) versus mGlu(4). (C) 2015 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2015.10.013
• 作为产物：
  描述：

  2-氨基-5-硝基三氟甲苯 在 4-二甲氨基吡啶 、 铁粉 、 溶剂黄146 作用下， 以 1,4-二氧六环 、 甲醇 为溶剂， 反应 4.0h， 生成 C,C'-bis-tert-butyl N-4-amino-2-trifluoromethylphenyl
  参考文献：
  名称：

  Protein Kinase Conjugates and Inhibitors

  摘要：

  该发明涉及含有蛋白激酶的蛋白共轭物，该蛋白激酶在ATP结合位点含有半胱氨酸残基，并且与该半胱氨酸残基共价且不可逆地结合的抑制剂，从而不可逆地抑制了蛋白激酶的活性。该发明还涉及不可逆地抑制蛋白激酶的化合物。

  公开号：

  US20170174691A1

文献信息

• HETEROCYCLIC COMPOUNDS AND USES THEREOF
  申请人：SINGH Juswinder

  公开号：US20080300268A1

  公开（公告）日：2008-12-04

  The present invention provides compounds, pharmaceutically acceptable compositions thereof, and methods of using the same.

  本发明提供了化合物、药学上可接受的组合物以及使用它们的方法。
• ALGORITHM FOR DESIGNING IRREVERSIBLE INHIBITORS
  申请人：Singh Juswinder

  公开号：US20100185419A1

  公开（公告）日：2010-07-22

  The invention is an algorithm and method for designing an inhibitor that covalently binds a target polypeptide. The algorithm and method can be used to rapidly and efficiently convert reversible inhibitors into irreversible inhibitors.

  这项发明是一种用于设计与靶多肽共价结合的抑制剂的算法和方法。该算法和方法可用于快速高效地将可逆抑制剂转化为不可逆抑制剂。
• MOLECULES HAVEING PESTICIDAL UTILIY AND INTERMEDIATES, COMPOSITIONS AND PROCESSES RELATED THERETO
  申请人：Dow AgroSciences LLC

  公开号：US20180098541A1

  公开（公告）日：2018-04-12

  This disclosure relates to the field of molecules having pesticidal utility against pests in Phyla Arthropoda, Mollusca, and Nematoda, processes to produce such molecules, intermediates used in such processes, pesticidal compositions containing such molecules, and processes of using such pesticidal compositions against such pests. These pesticidal compositions may be used, for example, as acaricides, insecticides, miticides, molluscicides, and nematicides. This document discloses molecules having the following formula (“Formula One”).

  这份披露涉及具有对节肢动物门、软体动物门和线虫门害虫有用的杀虫性的分子领域，用于生产这种分子的过程，用于这种过程的中间体，含有这种分子的杀虫组合物，以及使用这种杀虫组合物对这些害虫进行处理的过程。这些杀虫组合物可以用作螨虫剂、杀虫剂、螨虫剂、软体动物杀虫剂和线虫杀虫剂。本文件披露了具有以下式（“式一”）的分子。
• Protein Kinase Conjugates and Inhibitors
  申请人：Celgene Avilomics Research, Inc.

  公开号：US20170174691A1

  公开（公告）日：2017-06-22

  The invention relates to protein conjugates that contain a protein kinase containing a cysteine residue in the ATP binding site and an inhibitor that is covalently and irreversibly bonded to said cysteine residue, such that the activity of the protein kinase is irreversibly inhibited. The invention also relates to compounds that irreversibly inhibit protein kinases.

  该发明涉及含有蛋白激酶的蛋白共轭物，该蛋白激酶在ATP结合位点含有半胱氨酸残基，并且与该半胱氨酸残基共价且不可逆地结合的抑制剂，从而不可逆地抑制了蛋白激酶的活性。该发明还涉及不可逆地抑制蛋白激酶的化合物。
• Molecules having pesticidal utility and intermediates, compositions and processes related thereto
  申请人：Dow AgroSciences LLC

  公开号：US10258045B2

  公开（公告）日：2019-04-16

  This disclosure relates to the field of molecules having pesticidal utility against pests in Phyla Arthropoda, Mollusca, and Nematoda, processes to produce such molecules, intermediates used in such processes, pesticidal compositions containing such molecules, and processes of using such pesticidal compositions against such pests. These pesticidal compositions may be used, for example, as acaricides, insecticides, miticides, molluscicides, and nematicides. This document discloses molecules having the following formula (“Formula One”).

  本公开涉及对节肢动物门、软体动物门和线虫动物门害虫具有杀虫作用的分子、生产此类分子的工艺、用于此类工艺的中间体、含有此类分子的杀虫组合物以及使用此类杀虫组合物对付此类害虫的工艺。这些杀虫组合物可用作杀螨剂、杀虫剂、杀螨剂、杀软体动物剂和杀线虫剂等。本文公开了具有下式（"式一"）的分子。