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SummaryGeometryRelated PDB entries

UDO

Summary
Name:(S)-2-(4-chlorophenyl)-2-pyridin-3-yl-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
Formula:C24 H21 Cl F3 N3 O
Formal charge:0
Formula weight:459.891 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(2S)-2-(4-chlorophenyl)-2-(pyridin-3-yl)-1-{4-[4-(trifluoromethyl)phenyl]piperazin-1-yl}ethanone
OpenEye OEToolkits1.9.2(2S)-2-(4-chlorophenyl)-2-pyridin-3-yl-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(N2CCN(c1ccc(cc1)C(F)(F)F)CC2)C(c3ccc(Cl)cc3)c4cccnc4
InChIInChI1.03InChI=1S/C24H21ClF3N3O/c25-20-7-3-17(4-8-20)22(18-2-1-11-29-16-18)23(32)31-14-12-30(13-15-31)21-9-5-19(6-10-21)24(26,27)28/h1-11,16,22H,12-15H2/t22-/m0/s1
InChIKeyInChI1.03OJFZYAQGMWSUID-QFIPXVFZSA-N
SMILES_CANONICALCACTVS3.385FC(F)(F)c1ccc(cc1)N2CCN(CC2)C(=O)[C@@H](c3ccc(Cl)cc3)c4cccnc4
SMILESCACTVS3.385FC(F)(F)c1ccc(cc1)N2CCN(CC2)C(=O)[CH](c3ccc(Cl)cc3)c4cccnc4
SMILES_CANONICALOpenEye OEToolkits1.9.2c1cc(cnc1)[C@H](c2ccc(cc2)Cl)C(=O)N3CCN(CC3)c4ccc(cc4)C(F)(F)F
SMILESOpenEye OEToolkits1.9.2c1cc(cnc1)C(c2ccc(cc2)Cl)C(=O)N3CCN(CC3)c4ccc(cc4)C(F)(F)F

223532

PDB entries from 2024-08-07

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