ISDA: 36XF

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DLX

IUPAC Name: N-[4-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2-oxazole-3-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Nc1ccccc1)c1ccon1

InChI: InChI=1S/C10H8N2O2/c13-10(9-6-7-14-12-9)11-8-4-2-1-3-5-8/h1-7H,(H,11,13)

InChI Key: FHWATVOZWKYOLM-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C12 H8 Cl F3 N2 O2

Molecular weight: 304.652

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 2

Heavy Atoms: 20

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	N-[4-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2-oxazole-3-carboxamide
OpenEye OEToolkits	3.1.0.0	~{N}-[4-chloranyl-2-(trifluoromethyl)phenyl]-5-methyl-1,2-oxazole-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Cc1cc(no1)C(=O)Nc1ccc(Cl)cc1C(F)(F)F
InChI	InChI	1.06	InChI=1S/C12H8ClF3N2O2/c1-6-4-10(18-20-6)11(19)17-9-3-2-7(13)5-8(9)12(14,15)16/h2-5H,1H3,(H,17,19)
InChIKey	InChI	1.06	PLWVXUYTAUQFGK-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1onc(c1)C(=O)Nc2ccc(Cl)cc2C(F)(F)F
SMILES	CACTVS	3.385	Cc1onc(c1)C(=O)Nc2ccc(Cl)cc2C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1cc(no1)C(=O)Nc2ccc(cc2C(F)(F)F)Cl
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1cc(no1)C(=O)Nc2ccc(cc2C(F)(F)F)Cl