Molecule ID: 2856102

IUPAC Name: diethyl 2,6-dimethyl-4-(2,3,4,5,6-pentafluorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

Description: The molecule is a dihydropyridine that is that is 1,4-dihydropyridine which is substituted at positions 2 and 6 by methyl groups, at positions 3 and 5 by ethoxycarbonyl groups, and at position 4 by a pentafluorophenyl group. An L-type calcium channel alpha1-subunit antagonist. When exposed to the microscopic soil nematode Caenorhabditis elegans, nemadipine-A induces a variety of defects including those affecting morphology and egg laying. It has a role as a calcium channel blocker. It is a dihydropyridine, a diester, a member of pentafluorobenzenes, an ethyl ester and a member of dicarboxylic acids and O-substituted derivatives.

SMILES: CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1c(F)c(F)c(F)c(F)c1F

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

InChI: InChI=1S/C19H18F5NO4/c1-5-28-18(26)9-7(3)25-8(4)10(19(27)29-6-2)11(9)12-13(20)15(22)17(24)16(23)14(12)21/h11,25H,5-6H2,1-4H3

Molecular Properties:
- Polar Surface Area: 64.599 Ų
- LogP: 3.8