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SummaryGeometryRelated PDB entries

XMY

Summary
Name:(5S)-4-({1-[(4-bromophenyl)methyl]-1H-imidazol-5-yl}methyl)-5-butyl-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one
Formula:C26 H28 Br F3 N4 O2
Formal charge:0
Formula weight:565.425 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(5S)-4-({1-[(4-bromophenyl)methyl]-1H-imidazol-5-yl}methyl)-5-butyl-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one
OpenEye OEToolkits2.0.7(5~{S})-4-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-5-butyl-1-[3-(trifluoromethyloxy)phenyl]piperazin-2-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C2C(=O)N(c1cccc(c1)OC(F)(F)F)CC(CCCC)N2Cc3n(cnc3)Cc4ccc(Br)cc4
InChIInChI1.03InChI=1S/C26H28BrF3N4O2/c1-2-3-5-22-16-34(21-6-4-7-24(12-21)36-26(28,29)30)25(35)17-32(22)15-23-13-31-18-33(23)14-19-8-10-20(27)11-9-19/h4,6-13,18,22H,2-3,5,14-17H2,1H3/t22-/m0/s1
InChIKeyInChI1.03GQAHQWQDBPUSHR-QFIPXVFZSA-N
SMILES_CANONICALCACTVS3.385CCCC[C@H]1CN(C(=O)CN1Cc2cncn2Cc3ccc(Br)cc3)c4cccc(OC(F)(F)F)c4
SMILESCACTVS3.385CCCC[CH]1CN(C(=O)CN1Cc2cncn2Cc3ccc(Br)cc3)c4cccc(OC(F)(F)F)c4
SMILES_CANONICALOpenEye OEToolkits2.0.7CCCC[C@H]1CN(C(=O)CN1Cc2cncn2Cc3ccc(cc3)Br)c4cccc(c4)OC(F)(F)F
SMILESOpenEye OEToolkits2.0.7CCCCC1CN(C(=O)CN1Cc2cncn2Cc3ccc(cc3)Br)c4cccc(c4)OC(F)(F)F

221051

PDB entries from 2024-06-12

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