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A1CZ4

Summary
Name:N-(4-{2-[2,4-bis(trifluoromethyl)phenyl]-N-phenylacetamido}but-2-yn-1-yl)-2-(ethanesulfonamido)benzamide
Formula:C29 H25 F6 N3 O4 S
Formal charge:0
Formula weight:625.582 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.52N-(4-{2-[2,4-bis(trifluoromethyl)phenyl]-N-phenylacetamido}but-2-yn-1-yl)-2-(ethanesulfonamido)benzamide
OpenEye OEToolkits3.1.0.0~{N}-[4-[2-[2,4-bis(trifluoromethyl)phenyl]ethanoyl-phenyl-amino]but-2-ynyl]-2-(ethylsulfonylamino)benzamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52O=S(=O)(Nc1ccccc1C(=O)NCC#CCN(c1ccccc1)C(=O)Cc1ccc(cc1C(F)(F)F)C(F)(F)F)CC
InChIInChI1.06InChI=1S/C29H25F6N3O4S/c1-2-43(41,42)37-25-13-7-6-12-23(25)27(40)36-16-8-9-17-38(22-10-4-3-5-11-22)26(39)18-20-14-15-21(28(30,31)32)19-24(20)29(33,34)35/h3-7,10-15,19,37H,2,16-18H2,1H3,(H,36,40)
InChIKeyInChI1.06QLFGTRIUSDZPPK-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CC[S](=O)(=O)Nc1ccccc1C(=O)NCC#CCN(C(=O)Cc2ccc(cc2C(F)(F)F)C(F)(F)F)c3ccccc3
SMILESCACTVS3.385CC[S](=O)(=O)Nc1ccccc1C(=O)NCC#CCN(C(=O)Cc2ccc(cc2C(F)(F)F)C(F)(F)F)c3ccccc3
SMILES_CANONICALOpenEye OEToolkits3.1.0.0CCS(=O)(=O)Nc1ccccc1C(=O)NCC#CCN(c2ccccc2)C(=O)Cc3ccc(cc3C(F)(F)F)C(F)(F)F
SMILESOpenEye OEToolkits3.1.0.0CCS(=O)(=O)Nc1ccccc1C(=O)NCC#CCN(c2ccccc2)C(=O)Cc3ccc(cc3C(F)(F)F)C(F)(F)F

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PDB entries from 2026-06-17

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