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SummaryGeometryRelated PDB entries

A1C4F

Summary
Name:(3S,5S)-1-{(4P)-4-(2,2-difluoro-2H-1,3-benzodioxol-4-yl)-1-methyl-5-[(propan-2-yl)oxy]-1H-1,3-benzimidazole-7-carbonyl}-N-methyl-5-phenylpiperidine-3-carboxamide
Formula:C32 H32 F2 N4 O5
Formal charge:0
Formula weight:590.617 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.52(3S,5S)-1-{(4P)-4-(2,2-difluoro-2H-1,3-benzodioxol-4-yl)-1-methyl-5-[(propan-2-yl)oxy]-1H-1,3-benzimidazole-7-carbonyl}-N-methyl-5-phenylpiperidine-3-carboxamide
OpenEye OEToolkits3.1.0.0(3~{S},5~{S})-1-[7-[2,2-bis(fluoranyl)-1,3-benzodioxol-4-yl]-3-methyl-6-propan-2-yloxy-benzimidazol-4-yl]carbonyl-~{N}-methyl-5-phenyl-piperidine-3-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52CNC(=O)C1CC(CN(C1)C(=O)c1cc(OC(C)C)c(c2cccc3OC(F)(F)Oc23)c2ncn(C)c21)c1ccccc1
InChIInChI1.06InChI=1S/C32H32F2N4O5/c1-18(2)41-25-14-23(31(40)38-15-20(19-9-6-5-7-10-19)13-21(16-38)30(39)35-3)28-27(36-17-37(28)4)26(25)22-11-8-12-24-29(22)43-32(33,34)42-24/h5-12,14,17-18,20-21H,13,15-16H2,1-4H3,(H,35,39)/t20-,21+/m1/s1
InChIKeyInChI1.06SZTWNECIQHHWDR-RTWAWAEBSA-N
SMILES_CANONICALCACTVS3.385CNC(=O)[C@H]1C[C@H](CN(C1)C(=O)c2cc(OC(C)C)c(c3cccc4OC(F)(F)Oc34)c5ncn(C)c25)c6ccccc6
SMILESCACTVS3.385CNC(=O)[CH]1C[CH](CN(C1)C(=O)c2cc(OC(C)C)c(c3cccc4OC(F)(F)Oc34)c5ncn(C)c25)c6ccccc6
SMILES_CANONICALOpenEye OEToolkits3.1.0.0CC(C)Oc1cc(c2c(c1c3cccc4c3OC(O4)(F)F)ncn2C)C(=O)N5C[C@@H](C[C@@H](C5)C(=O)NC)c6ccccc6
SMILESOpenEye OEToolkits3.1.0.0CC(C)Oc1cc(c2c(c1c3cccc4c3OC(O4)(F)F)ncn2C)C(=O)N5CC(CC(C5)C(=O)NC)c6ccccc6

251801

PDB entries from 2026-04-08

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