Structural Complex
Chemical ID: A1C4E
IUPAC 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
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(c1ccc(-c2cccc3c2OCO3)cc1)N1CCC[C@@H](c2ccccc2)C1
InChI: InChI=1S/C25H23NO3/c27-25(26-15-5-8-21(16-26)18-6-2-1-3-7-18)20-13-11-19(12-14-20)22-9-4-10-23-24(22)29-17-28-23/h1-4,6-7,9-14,21H,5,8,15-17H2/t21-/m1/s1
InChI Key: LIBGBSZULWUBOH-OAQYLSRUSA-N
Physiochemical Descriptor:
Formula: C30 H30 F2 N2 O5
Molecular weight: 536.566
Hydrogen Bond Acceptor: 5
Hydrogen Bond Donor: 1
Rotatable Bonds: 9
Heavy Atoms: 39
Systematic name
Program Version Descriptor
ACDLabs 14.52 (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 OEToolkits 3.1.0.0 (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
Type Program Version Descriptor
SMILES ACDLabs 14.52 CNC(=O)C1CC(CN(C1)C(=O)c1ccc(c2cccc3OC(F)(F)Oc23)c(OC(C)C)c1)c1ccccc1
InChI InChI 1.06 InChI=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
InChIKey InChI 1.06 QHYSLZIOAOIYHT-YADHBBJMSA-N
SMILES_CANONICAL CACTVS 3.385 CNC(=O)[C@H]1C[C@H](CN(C1)C(=O)c2ccc(c(OC(C)C)c2)c3cccc4OC(F)(F)Oc34)c5ccccc5
SMILES CACTVS 3.385 CNC(=O)[CH]1C[CH](CN(C1)C(=O)c2ccc(c(OC(C)C)c2)c3cccc4OC(F)(F)Oc34)c5ccccc5
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 CC(C)Oc1cc(ccc1c2cccc3c2OC(O3)(F)F)C(=O)N4C[C@@H](C[C@@H](C4)C(=O)NC)c5ccccc5
SMILES OpenEye OEToolkits 3.1.0.0 CC(C)Oc1cc(ccc1c2cccc3c2OC(O3)(F)F)C(=O)N4CC(CC(C4)C(=O)NC)c5ccccc5
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