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M9R

Summary
Name:3-[(4-fluorophenyl)carbonylamino]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzoic acid
Formula:C25 H21 F4 N3 O3
Formal charge:0
Formula weight:487.446 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.73-[(4-fluorophenyl)carbonylamino]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C25H21F4N3O3/c26-19-7-4-16(5-8-19)23(33)30-21-14-17(24(34)35)6-9-22(21)32-12-10-31(11-13-32)20-3-1-2-18(15-20)25(27,28)29/h1-9,14-15H,10-13H2,(H,30,33)(H,34,35)
InChIKeyInChI1.06HDYCTRBNLDVBEL-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385OC(=O)c1ccc(N2CCN(CC2)c3cccc(c3)C(F)(F)F)c(NC(=O)c4ccc(F)cc4)c1
SMILESCACTVS3.385OC(=O)c1ccc(N2CCN(CC2)c3cccc(c3)C(F)(F)F)c(NC(=O)c4ccc(F)cc4)c1
SMILES_CANONICALOpenEye OEToolkits2.0.7c1cc(cc(c1)N2CCN(CC2)c3ccc(cc3NC(=O)c4ccc(cc4)F)C(=O)O)C(F)(F)F
SMILESOpenEye OEToolkits2.0.7c1cc(cc(c1)N2CCN(CC2)c3ccc(cc3NC(=O)c4ccc(cc4)F)C(=O)O)C(F)(F)F

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PDB entries from 2024-10-09

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