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NK7

Summary
Name:4-{[4-(trifluoromethyl)benzyl][(3S,4S)-4-{[4-(trifluoromethyl)benzyl]amino}pyrrolidin-3-yl]sulfamoyl}benzamide
Formula:C27 H26 F6 N4 O3 S
Formal charge:0
Formula weight:600.576 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.014-{[4-(trifluoromethyl)benzyl][(3S,4S)-4-{[4-(trifluoromethyl)benzyl]amino}pyrrolidin-3-yl]sulfamoyl}benzamide
OpenEye OEToolkits1.7.04-[[4-(trifluoromethyl)phenyl]methyl-[(3S,4S)-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidin-3-yl]sulfamoyl]benzamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=S(=O)(N(C2C(NCc1ccc(cc1)C(F)(F)F)CNC2)Cc3ccc(cc3)C(F)(F)F)c4ccc(C(=O)N)cc4
SMILES_CANONICALCACTVS3.370NC(=O)c1ccc(cc1)[S](=O)(=O)N(Cc2ccc(cc2)C(F)(F)F)[C@H]3CNC[C@@H]3NCc4ccc(cc4)C(F)(F)F
SMILESCACTVS3.370NC(=O)c1ccc(cc1)[S](=O)(=O)N(Cc2ccc(cc2)C(F)(F)F)[CH]3CNC[CH]3NCc4ccc(cc4)C(F)(F)F
SMILES_CANONICALOpenEye OEToolkits1.7.0c1cc(ccc1CN[C@H]2CNC[C@@H]2N(Cc3ccc(cc3)C(F)(F)F)S(=O)(=O)c4ccc(cc4)C(=O)N)C(F)(F)F
SMILESOpenEye OEToolkits1.7.0c1cc(ccc1CNC2CNCC2N(Cc3ccc(cc3)C(F)(F)F)S(=O)(=O)c4ccc(cc4)C(=O)N)C(F)(F)F
InChIInChI1.03InChI=1S/C27H26F6N4O3S/c28-26(29,30)20-7-1-17(2-8-20)13-36-23-14-35-15-24(23)37(16-18-3-9-21(10-4-18)27(31,32)33)41(39,40)22-11-5-19(6-12-22)25(34)38/h1-12,23-24,35-36H,13-16H2,(H2,34,38)/t23-,24-/m0/s1
InChIKeyInChI1.03UMJXENCLPLBDKV-ZEQRLZLVSA-N

223532

数据于2024-08-07公开中

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