ISDA: 8HQ4

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: M9R

IUPAC Name: 3-[(4-fluorophenyl)carbonylamino]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzoic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Nc1ccccc1N1CCN(c2ccccc2)CC1)c1ccccc1

InChI: InChI=1S/C23H23N3O/c27-23(19-9-3-1-4-10-19)24-21-13-7-8-14-22(21)26-17-15-25(16-18-26)20-11-5-2-6-12-20/h1-14H,15-18H2,(H,24,27)

InChI Key: CHDCUVPGBAETRA-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C25 H21 F4 N3 O3

Molecular weight: 487.446

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 5

Heavy Atoms: 35

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	3-[(4-fluorophenyl)carbonylamino]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C25H21F4N3O3/c26-19-7-4-16(5-8-19)23(33)30-21-14-17(24(34)35)6-9-22(21)32-12-10-31(11-13-32)20-3-1-2-18(15-20)25(27,28)29/h1-9,14-15H,10-13H2,(H,30,33)(H,34,35)
InChIKey	InChI	1.06	HDYCTRBNLDVBEL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1ccc(N2CCN(CC2)c3cccc(c3)C(F)(F)F)c(NC(=O)c4ccc(F)cc4)c1
SMILES	CACTVS	3.385	OC(=O)c1ccc(N2CCN(CC2)c3cccc(c3)C(F)(F)F)c(NC(=O)c4ccc(F)cc4)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)N2CCN(CC2)c3ccc(cc3NC(=O)c4ccc(cc4)F)C(=O)O)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)N2CCN(CC2)c3ccc(cc3NC(=O)c4ccc(cc4)F)C(=O)O)C(F)(F)F

Chemical Database Mapping

Database	Reference ID
ChEMBL	CHEMBL5401631
PubChem	46285258