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0LB

Summary
Name:(1R,2R)-N-(1-cyanocyclopropyl)-2-{[4-(4-fluorophenyl)piperazin-1-yl]carbonyl}cyclohexanecarboxamide
Formula:C22 H27 F N4 O2
Formal charge:0
Formula weight:398.474 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(1R,2R)-N-(1-cyanocyclopropyl)-2-{[4-(4-fluorophenyl)piperazin-1-yl]carbonyl}cyclohexanecarboxamide
OpenEye OEToolkits1.7.6(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]carbonyl-cyclohexane-1-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(N2CCN(c1ccc(F)cc1)CC2)C4CCCCC4C(=O)NC3(C#N)CC3
InChIInChI1.03InChI=1S/C22H27FN4O2/c23-16-5-7-17(8-6-16)26-11-13-27(14-12-26)21(29)19-4-2-1-3-18(19)20(28)25-22(15-24)9-10-22/h5-8,18-19H,1-4,9-14H2,(H,25,28)/t18-,19-/m1/s1
InChIKeyInChI1.03GHDIYQHGVKVLJX-RTBURBONSA-N
SMILES_CANONICALCACTVS3.370Fc1ccc(cc1)N2CCN(CC2)C(=O)[C@@H]3CCCC[C@H]3C(=O)NC4(CC4)C#N
SMILESCACTVS3.370Fc1ccc(cc1)N2CCN(CC2)C(=O)[CH]3CCCC[CH]3C(=O)NC4(CC4)C#N
SMILES_CANONICALOpenEye OEToolkits1.7.6c1cc(ccc1N2CCN(CC2)C(=O)[C@@H]3CCCC[C@H]3C(=O)NC4(CC4)C#N)F
SMILESOpenEye OEToolkits1.7.6c1cc(ccc1N2CCN(CC2)C(=O)C3CCCCC3C(=O)NC4(CC4)C#N)F

217705

PDB entries from 2024-03-27

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