ISDA: 9ZXN

A1C4F
GOL

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1C4F

IUPAC 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

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(c1ccc(-c2cccc3c2OCO3)c2nc[nH]c12)N1CCC[C@@H](c2ccccc2)C1

InChI: InChI=1S/C26H23N3O3/c30-26(29-13-5-8-18(14-29)17-6-2-1-3-7-17)21-12-11-19(23-24(21)28-15-27-23)20-9-4-10-22-25(20)32-16-31-22/h1-4,6-7,9-12,15,18H,5,8,13-14,16H2,(H,27,28)/t18-/m1/s1

InChI Key: PZRCYORCYXTJAJ-GOSISDBHSA-N

Physiochemical Descriptor:

Formula: C32 H32 F2 N4 O5

Molecular weight: 590.617

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 1

Rotatable Bonds: 10

Heavy Atoms: 43

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(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 OEToolkits	3.1.0.0	(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

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CNC(=O)C1CC(CN(C1)C(=O)c1cc(OC(C)C)c(c2cccc3OC(F)(F)Oc23)c2ncn(C)c21)c1ccccc1
InChI	InChI	1.06	InChI=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
InChIKey	InChI	1.06	SZTWNECIQHHWDR-RTWAWAEBSA-N
SMILES_CANONICAL	CACTVS	3.385	CNC(=O)[C@H]1C[C@H](CN(C1)C(=O)c2cc(OC(C)C)c(c3cccc4OC(F)(F)Oc34)c5ncn(C)c25)c6ccccc6
SMILES	CACTVS	3.385	CNC(=O)[CH]1C[CH](CN(C1)C(=O)c2cc(OC(C)C)c(c3cccc4OC(F)(F)Oc34)c5ncn(C)c25)c6ccccc6
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC(C)Oc1cc(c2c(c1c3cccc4c3OC(O4)(F)F)ncn2C)C(=O)N5C[C@@H](C[C@@H](C5)C(=O)NC)c6ccccc6
SMILES	OpenEye OEToolkits	3.1.0.0	CC(C)Oc1cc(c2c(c1c3cccc4c3OC(O4)(F)F)ncn2C)C(=O)N5CC(CC(C5)C(=O)NC)c6ccccc6

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