ethyl 1-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl](methyl)amino}-2-methyl-6-oxo-1,4,5,6-tetrahydropyridine-3-carboxylate

• ChemBase ID: 41849
• Molecular Formular: C16H17ClF3N3O3
• Molecular Mass: 391.7726896
• Monoisotopic Mass: 391.09105376
• SMILES: N1(C(=C(C(=O)OCC)CCC1=O)C)N(c1ncc(cc1Cl)C(F)(F)F)C
• Canonical SMILES: CCOC(=O)C1=C(C)N(C(=O)CC1)N(c1ncc(cc1Cl)C(F)(F)F)C
• InChI: InChI=1S/C16H17ClF3N3O3/c1-4-26-15(25)11-5-6-13(24)23(9(11)2)22(3)14-12(17)7-10(8-21-14)16(18,19)20/h7-8H,4-6H2,1-3H3
• InChIKey: JPYWOMGBEGLQPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl](methyl)amino}-2-methyl-6-oxo-1,4,5,6-tetrahydropyridine-3-carboxylate
• IUPAC Traditional name: ethyl 1-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl](methyl)amino}-2-methyl-6-oxo-4,5-dihydropyridine-3-carboxylate
• Synonyms: Ethyl 1-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl](methyl)amino]-2-methyl-6-oxo-1,4,5,6-tetrahydropyridine-3-carboxylate; Ethyl 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl ](methyl)amino]-2-methyl-6-oxo-1,4,5,6-tetrahydro-; ethyl 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl](methyl)amino]-2-methyl-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarboxylate

Database IDs

• MDL Number: MFCD01568671
• PubChem SID: 162046612
• PubChem CID: 2783050

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1280792
• LogD (pH = 7.4): 3.1281633
• Log P: 3.1281645
• Molar Refractivity: 100.709 cm^3
• Polarizability: 33.239834 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 77 °C; 75-77°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%