ISDA: 27TM

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EX5

IUPAC Name: N-[4-(trifluoromethyl)-1,3-oxazol-2-yl]-9H-xanthene-9-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Nc1ncco1)C1c2ccccc2Oc2ccccc21

InChI: InChI=1S/C17H12N2O3/c20-16(19-17-18-9-10-21-17)15-11-5-1-3-7-13(11)22-14-8-4-2-6-12(14)15/h1-10,15H,(H,18,19,20)

InChI Key: MMGZOXAYOZLLFY-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C18 H11 F3 N2 O3

Molecular weight: 360.287

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 2

Heavy Atoms: 26

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}-[4-(trifluoromethyl)-1,3-oxazol-2-yl]-9~{H}-xanthene-9-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C18H11F3N2O3/c19-18(20,21)14-9-25-17(22-14)23-16(24)15-10-5-1-3-7-12(10)26-13-8-4-2-6-11(13)15/h1-9,15H,(H,22,23,24)
InChIKey	InChI	1.06	GSGDLBUOSWGZER-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	FC(F)(F)c1coc(NC(=O)[C@H]2c3ccccc3Oc4ccccc24)n1
SMILES	CACTVS	3.385	FC(F)(F)c1coc(NC(=O)[CH]2c3ccccc3Oc4ccccc24)n1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)C(c3ccccc3O2)C(=O)Nc4nc(co4)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)C(c3ccccc3O2)C(=O)Nc4nc(co4)C(F)(F)F

Chemical Database Mapping

Database	Reference ID
PubChem	10338547