ISDA: 9OCK

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CAS

IUPAC Name: 2-fluoro-N-(isoquinolin-4-yl)-5-(trifluoromethyl)benzamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Nc1cncc2ccccc12)c1ccccc1

InChI: InChI=1S/C16H12N2O/c19-16(12-6-2-1-3-7-12)18-15-11-17-10-13-8-4-5-9-14(13)15/h1-11H,(H,18,19)

InChI Key: PBIBJVJKWIRIOA-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C17 H10 F4 N2 O

Molecular weight: 334.268

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 1

Rotatable Bonds: 2

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	2-fluoro-N-(isoquinolin-4-yl)-5-(trifluoromethyl)benzamide
OpenEye OEToolkits	3.1.0.0	2-fluoranyl-~{N}-isoquinolin-4-yl-5-(trifluoromethyl)benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	FC(F)(F)c1cc(c(F)cc1)C(=O)Nc1cncc2ccccc21
InChI	InChI	1.06	InChI=1S/C17H10F4N2O/c18-14-6-5-11(17(19,20)21)7-13(14)16(24)23-15-9-22-8-10-3-1-2-4-12(10)15/h1-9H,(H,23,24)
InChIKey	InChI	1.06	CFJHQKCYXRNORA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1ccc(cc1C(=O)Nc2cncc3ccccc23)C(F)(F)F
SMILES	CACTVS	3.385	Fc1ccc(cc1C(=O)Nc2cncc3ccccc23)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc2c(c1)cncc2NC(=O)c3cc(ccc3F)C(F)(F)F
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc2c(c1)cncc2NC(=O)c3cc(ccc3F)C(F)(F)F