ISDA: 9Y8M

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CTE

IUPAC Name: 2-(2-amino-5-fluoro-4-methyl-1H-1,3-benzimidazol-1-yl)-N-(2,4,6-trichlorophenyl)acetamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Cn1cnc2ccccc21)Nc1ccccc1

InChI: InChI=1S/C15H13N3O/c19-15(17-12-6-2-1-3-7-12)10-18-11-16-13-8-4-5-9-14(13)18/h1-9,11H,10H2,(H,17,19)

InChI Key: HJQZRAGTTPWSNO-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C16 H12 Cl3 F N4 O

Molecular weight: 401.650

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 5

Heavy Atoms: 25

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	2-(2-amino-5-fluoro-4-methyl-1H-1,3-benzimidazol-1-yl)-N-(2,4,6-trichlorophenyl)acetamide
OpenEye OEToolkits	3.1.0.0	2-(2-azanyl-5-fluoranyl-4-methyl-benzimidazol-1-yl)-~{N}-[2,4,6-tris(chloranyl)phenyl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Clc1cc(Cl)cc(Cl)c1NC(=O)Cn1c2ccc(F)c(C)c2nc1N
InChI	InChI	1.06	InChI=1S/C16H12Cl3FN4O/c1-7-11(20)2-3-12-14(7)23-16(21)24(12)6-13(25)22-15-9(18)4-8(17)5-10(15)19/h2-5H,6H2,1H3,(H2,21,23)(H,22,25)
InChIKey	InChI	1.06	TXRXNDCWENDTOU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1c(F)ccc2n(CC(=O)Nc3c(Cl)cc(Cl)cc3Cl)c(N)nc12
SMILES	CACTVS	3.385	Cc1c(F)ccc2n(CC(=O)Nc3c(Cl)cc(Cl)cc3Cl)c(N)nc12
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1c(ccc2c1nc(n2CC(=O)Nc3c(cc(cc3Cl)Cl)Cl)N)F
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1c(ccc2c1nc(n2CC(=O)Nc3c(cc(cc3Cl)Cl)Cl)N)F