ISDA: 9ULH

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EPO

IUPAC Name: 4-(trifluoromethyl)pyridine-3-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccncc1

InChI: InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H

InChI Key: JUJWROOIHBZHMG-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C7 H5 F3 N2 O

Molecular weight: 190.123

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 1

Rotatable Bonds: 1

Heavy Atoms: 13

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	4-(trifluoromethyl)pyridine-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C7H5F3N2O/c8-7(9,10)5-1-2-12-3-4(5)6(11)13/h1-3H,(H2,11,13)
InChIKey	InChI	1.06	JUIWZYBJXUPIKF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	NC(=O)c1cnccc1C(F)(F)F
SMILES	CACTVS	3.385	NC(=O)c1cnccc1C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cncc(c1C(F)(F)F)C(=O)N
SMILES	OpenEye OEToolkits	2.0.7	c1cncc(c1C(F)(F)F)C(=O)N

Chemical Database Mapping