methyl 5-(ethylcarbamoyl)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate

• ChemBase ID: 173578
• Molecular Formular: C19H21F3N2O3
• Molecular Mass: 382.3768496
• Monoisotopic Mass: 382.1504272
• SMILES: C1(C(=C(NC(=C1C(=O)NCC)C)C)C(=O)OC)c1c(cccc1)C(F)(F)F
• Canonical SMILES: CCNC(=O)C1=C(C)NC(=C(C1c1ccccc1C(F)(F)F)C(=O)OC)C
• InChI: InChI=1S/C19H21F3N2O3/c1-5-23-17(25)14-10(2)24-11(3)15(18(26)27-4)16(14)12-8-6-7-9-13(12)19(20,21)22/h6-9,16,24H,5H2,1-4H3,(H,23,25)
• InChIKey: YDRYAPZRGXNWOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(ethylcarbamoyl)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
• IUPAC Traditional name: methyl 5-(ethylcarbamoyl)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
• Synonyms: 5-[(Ethylamino)carbonyl]-1,4-dihydro-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3-pyridinecarboxylic Acid Methyl Ester; Methyl 1,4-Dihydro-4-(2'-trifluoromethyl)phenyl-pyridine-3-carboxylate-5-ethyl Carboxamide

Database IDs

• CAS Number: 887407-06-9
• PubChem SID: 164229488
• PubChem CID: 3282571

CALCULATED PROPERTIES

• Acid pKa: 14.058423
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1359742
• LogD (pH = 7.4): 2.1475232
• Log P: 2.1476727
• Molar Refractivity: 97.5121 cm^3
• Polarizability: 35.429855 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloromethane; Methanol
• Apperance: White Powder
• Melting Point: 244-246°C