Molecule ID: 16189896

IUPAC Name: [5-[(2-chloro-4-fluorophenoxy)methyl]-1,2-oxazol-3-yl]-(4-pyridin-4-ylpiperidin-1-yl)methanone

Description: The molecule is an N-acylpiperidine obtained by formal condensation of the carboxy group of 5-[(2-chloro-4-fluorophenoxy)methyl]-1,2-oxazole-3-carboxylic acid with the secondary amino group of 4-(pyridin-4-yl)piperidine It has a role as a P450 inhibitor. It is a N-acylpiperidine, an aromatic amide, an aromatic ether, a member of isoxazoles, a member of pyridines, a member of monochlorobenzenes and a member of monofluorobenzenes.

SMILES: O=C(c1cc(COc2ccc(F)cc2Cl)on1)N1CCC(c2ccncc2)CC1

SELFIES: [O][=C][Branch2][Ring1][Branch2][C][C][=C][Branch1][#C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl][O][N][=Ring1][#C][N][C][C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][N]

InChI: InChI=1S/C21H19ClFN3O3/c22-18-11-16(23)1-2-20(18)28-13-17-12-19(25-29-17)21(27)26-9-5-15(6-10-26)14-3-7-24-8-4-14/h1-4,7-8,11-12,15H,5-6,9-10,13H2

Molecular Properties:
- Polar Surface Area: 68.5 Ų
- LogP: 3.6