ISDA: 6PZO

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: P6Y

IUPAC Name: N-{[4-(hydroxycarbamoyl)phenyl]methyl}-2-(trifluoromethyl)pyridine-3-carboxamide

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NCc1ccccc1)c1cccnc1

InChI: InChI=1S/C13H12N2O/c16-13(12-7-4-8-14-10-12)15-9-11-5-2-1-3-6-11/h1-8,10H,9H2,(H,15,16)

InChI Key: JIAOUYONZMRJJD-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C15 H12 F3 N3 O3

Molecular weight: 339.269

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 3

Rotatable Bonds: 5

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	N-{[4-(hydroxycarbamoyl)phenyl]methyl}-2-(trifluoromethyl)pyridine-3-carboxamide
OpenEye OEToolkits	2.0.7	~{N}-[[4-(oxidanylcarbamoyl)phenyl]methyl]-2-(trifluoromethyl)pyridine-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c2(C(NCc1ccc(cc1)C(NO)=O)=O)cccnc2C(F)(F)F
InChI	InChI	1.03	InChI=1S/C15H12F3N3O3/c16-15(17,18)12-11(2-1-7-19-12)14(23)20-8-9-3-5-10(6-4-9)13(22)21-24/h1-7,24H,8H2,(H,20,23)(H,21,22)
InChIKey	InChI	1.03	SQBRKYYJEYSFMY-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	ONC(=O)c1ccc(CNC(=O)c2cccnc2C(F)(F)F)cc1
SMILES	CACTVS	3.385	ONC(=O)c1ccc(CNC(=O)c2cccnc2C(F)(F)F)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(c(nc1)C(F)(F)F)C(=O)NCc2ccc(cc2)C(=O)NO
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(nc1)C(F)(F)F)C(=O)NCc2ccc(cc2)C(=O)NO

Chemical Database Mapping

Database	Reference ID
PubChem	145865295