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SummaryGeometryRelated PDB entries

A1C4E

Summary
Name:(3S,5S)-1-{(4P)-4-(2,2-difluoro-2H-1,3-benzodioxol-4-yl)-3-[(propan-2-yl)oxy]benzene-1-carbonyl}-N-methyl-5-phenylpiperidine-3-carboxamide
Formula:C30 H30 F2 N2 O5
Formal charge:0
Formula weight:536.566 Da
Component type:non-polymer

Chemical Identifiers

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

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52CNC(=O)C1CC(CN(C1)C(=O)c1ccc(c2cccc3OC(F)(F)Oc23)c(OC(C)C)c1)c1ccccc1
InChIInChI1.06InChI=1S/C30H30F2N2O5/c1-18(2)37-26-15-20(12-13-23(26)24-10-7-11-25-27(24)39-30(31,32)38-25)29(36)34-16-21(19-8-5-4-6-9-19)14-22(17-34)28(35)33-3/h4-13,15,18,21-22H,14,16-17H2,1-3H3,(H,33,35)/t21-,22+/m1/s1
InChIKeyInChI1.06QHYSLZIOAOIYHT-YADHBBJMSA-N
SMILES_CANONICALCACTVS3.385CNC(=O)[C@H]1C[C@H](CN(C1)C(=O)c2ccc(c(OC(C)C)c2)c3cccc4OC(F)(F)Oc34)c5ccccc5
SMILESCACTVS3.385CNC(=O)[CH]1C[CH](CN(C1)C(=O)c2ccc(c(OC(C)C)c2)c3cccc4OC(F)(F)Oc34)c5ccccc5
SMILES_CANONICALOpenEye OEToolkits3.1.0.0CC(C)Oc1cc(ccc1c2cccc3c2OC(O3)(F)F)C(=O)N4C[C@@H](C[C@@H](C4)C(=O)NC)c5ccccc5
SMILESOpenEye OEToolkits3.1.0.0CC(C)Oc1cc(ccc1c2cccc3c2OC(O3)(F)F)C(=O)N4CC(CC(C4)C(=O)NC)c5ccccc5

251801

PDB entries from 2026-04-08

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