ISDA: 9OTW

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CEF

IUPAC Name: 5-(4-{[(2R)-6,6-dimethyl-1,4-dioxan-2-yl]methoxy}phenyl)-2-oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1ccc(-c2ccc(OC[C@@H]3COCCO3)cc2)c[nH]1

InChI: InChI=1S/C16H17NO4/c18-16-6-3-13(9-17-16)12-1-4-14(5-2-12)21-11-15-10-19-7-8-20-15/h1-6,9,15H,7-8,10-11H2,(H,17,18)/t15-/m0/s1

InChI Key: PVWJCGDNKZOUFJ-HNNXBMFYSA-N

Physiochemical Descriptor:

Formula: C20 H21 F3 N2 O5

Molecular weight: 426.386

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 7

Heavy Atoms: 30

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	5-(4-{[(2R)-6,6-dimethyl-1,4-dioxan-2-yl]methoxy}phenyl)-2-oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-carboxamide
OpenEye OEToolkits	3.1.0.0	5-[4-[[(2~{S})-6,6-dimethyl-1,4-dioxan-2-yl]methoxy]phenyl]-2-oxidanylidene-6-(trifluoromethyl)-1~{H}-pyridine-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	NC(=O)C1=CC(=C(NC1=O)C(F)(F)F)c1ccc(OCC2COCC(C)(C)O2)cc1
InChI	InChI	1.06	InChI=1S/C20H21F3N2O5/c1-19(2)10-28-8-13(30-19)9-29-12-5-3-11(4-6-12)14-7-15(17(24)26)18(27)25-16(14)20(21,22)23/h3-7,13H,8-10H2,1-2H3,(H2,24,26)(H,25,27)
InChIKey	InChI	1.06	BAXQFLMNOAOCIU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC1(C)COC[C@@H](COc2ccc(cc2)C3=C(NC(=O)C(=C3)C(N)=O)C(F)(F)F)O1
SMILES	CACTVS	3.385	CC1(C)COC[CH](COc2ccc(cc2)C3=C(NC(=O)C(=C3)C(N)=O)C(F)(F)F)O1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC1(COC[C@H](O1)COc2ccc(cc2)C3=C(NC(=O)C(=C3)C(=O)N)C(F)(F)F)C
SMILES	OpenEye OEToolkits	3.1.0.0	CC1(COCC(O1)COc2ccc(cc2)C3=C(NC(=O)C(=C3)C(=O)N)C(F)(F)F)C