ISDA: 9ULJ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EPV

IUPAC Name: 1-[3-(3,5-dimethoxyphenyl)quinolin-7-yl]-3-[[4-(trifluoromethyloxy)phenyl]methyl]urea

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NCc1ccccc1)Nc1ccc2cc(-c3ccccc3)cnc2c1

InChI: InChI=1S/C23H19N3O/c27-23(25-15-17-7-3-1-4-8-17)26-21-12-11-19-13-20(16-24-22(19)14-21)18-9-5-2-6-10-18/h1-14,16H,15H2,(H2,25,26,27)

InChI Key: PVFDWXLXRHRKRI-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C26 H22 F3 N3 O4

Molecular weight: 497.466

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 9

Heavy Atoms: 36

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	1-[3-(3,5-dimethoxyphenyl)quinolin-7-yl]-3-[[4-(trifluoromethyloxy)phenyl]methyl]urea

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C26H22F3N3O4/c1-34-22-10-18(11-23(13-22)35-2)19-9-17-5-6-20(12-24(17)30-15-19)32-25(33)31-14-16-3-7-21(8-4-16)36-26(27,28)29/h3-13,15H,14H2,1-2H3,(H2,31,32,33)
InChIKey	InChI	1.06	ZOUQJQJVXDBXIY-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc(OC)cc(c1)c2cnc3cc(NC(=O)NCc4ccc(OC(F)(F)F)cc4)ccc3c2
SMILES	CACTVS	3.385	COc1cc(OC)cc(c1)c2cnc3cc(NC(=O)NCc4ccc(OC(F)(F)F)cc4)ccc3c2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1cc(cc(c1)OC)c2cc3ccc(cc3nc2)NC(=O)NCc4ccc(cc4)OC(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	COc1cc(cc(c1)OC)c2cc3ccc(cc3nc2)NC(=O)NCc4ccc(cc4)OC(F)(F)F

Chemical Database Mapping

Database	Reference ID
ChEMBL	CHEMBL5613378