Molecule ID: 118221163

IUPAC Name: pyridin-3-ylmethyl N-[[4-[(2-amino-4-fluorophenyl)carbamoyl]phenyl]methyl]carbamate

Description: The molecule is a member of the class of benzamides that is entinostat in which the hydrogen that is para to the nitrogen of the benzamide moiety has been replaced by a fluorine. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor. It is a member of benzamides, a carbamate ester, a primary amino compound, a member of pyridines, a substituted aniline and a member of monofluorobenzenes. It derives from an entinostat.

SMILES: Nc1cc(F)ccc1NC(=O)c1ccc(CN=C(O)OCc2cccnc2)cc1

SELFIES: [N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][C][N][=C][Branch1][C][O][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C]

InChI: InChI=1S/C21H19FN4O3/c22-17-7-8-19(18(23)10-17)26-20(27)16-5-3-14(4-6-16)12-25-21(28)29-13-15-2-1-9-24-11-15/h1-11H,12-13,23H2,(H,25,28)(H,26,27)

Molecular Properties:
- Polar Surface Area: 106.0 Ų
- LogP: 2.1