ISDA: 4A6V

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: IKY

IUPAC Name: N-HYDROXY-2-[2-(TRIFLUOROMETHYL)PHENYL]-1,3-OXAZOLE-4-CARBOXAMIDE

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-c2ncco2)cc1

InChI: InChI=1S/C9H7NO/c1-2-4-8(5-3-1)9-10-6-7-11-9/h1-7H

InChI Key: RQCBPOPQTLHDFC-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C11 H7 F3 N2 O3

Molecular weight: 272.180

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 3

Heavy Atoms: 19

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	N-hydroxy-2-[2-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide
OpenEye OEToolkits	1.7.2	N-oxidanyl-2-[2-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c1ccccc1c2nc(co2)C(=O)NO
InChI	InChI	1.03	InChI=1S/C11H7F3N2O3/c12-11(13,14)7-4-2-1-3-6(7)10-15-8(5-19-10)9(17)16-18/h1-5,18H,(H,16,17)
InChIKey	InChI	1.03	CRHXDKPGVAVHNT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	ONC(=O)c1coc(n1)c2ccccc2C(F)(F)F
SMILES	CACTVS	3.370	ONC(=O)c1coc(n1)c2ccccc2C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	c1ccc(c(c1)c2nc(co2)C(=O)NO)C(F)(F)F
SMILES	OpenEye OEToolkits	1.7.2	c1ccc(c(c1)c2nc(co2)C(=O)NO)C(F)(F)F

Chemical Database Mapping

Database	Reference ID
PubChem	57149561
ZINC	ZINC000095920811