ISDA: 9MJY

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1BL0

IUPAC Name: (3-{[4-(trifluoromethyl)phenyl]carbamoyl}furan-2-yl)acetic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Nc1ccccc1)c1ccoc1

InChI: InChI=1S/C11H9NO2/c13-11(9-6-7-14-8-9)12-10-4-2-1-3-5-10/h1-8H,(H,12,13)

InChI Key: GSNFYOQDXZLILZ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C14 H10 F3 N O4

Molecular weight: 313.229

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 4

Heavy Atoms: 22

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(3-{[4-(trifluoromethyl)phenyl]carbamoyl}furan-2-yl)acetic acid
OpenEye OEToolkits	3.1.0.0	2-[3-[[4-(trifluoromethyl)phenyl]carbamoyl]furan-2-yl]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(Nc1ccc(cc1)C(F)(F)F)c1ccoc1CC(=O)O
InChI	InChI	1.06	InChI=1S/C14H10F3NO4/c15-14(16,17)8-1-3-9(4-2-8)18-13(21)10-5-6-22-11(10)7-12(19)20/h1-6H,7H2,(H,18,21)(H,19,20)
InChIKey	InChI	1.06	UXFNAPYRMJRLSO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)Cc1occc1C(=O)Nc2ccc(cc2)C(F)(F)F
SMILES	CACTVS	3.385	OC(=O)Cc1occc1C(=O)Nc2ccc(cc2)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc(ccc1C(F)(F)F)NC(=O)c2ccoc2CC(=O)O
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(ccc1C(F)(F)F)NC(=O)c2ccoc2CC(=O)O