ethyl 2-[(2-chlorophenyl)formamido]-2-[(2-chloropyridin-3-yl)amino]-3,3,3-trifluoropropanoate

• ChemBase ID: 95832
• Molecular Formular: C17H14Cl2F3N3O3
• Molecular Mass: 436.2125696
• Monoisotopic Mass: 435.03643134
• SMILES: N(C(C(F)(F)F)(Nc1c(nccc1)Cl)C(=O)OCC)C(=O)c1c(cccc1)Cl
• Canonical SMILES: CCOC(=O)C(C(F)(F)F)(NC(=O)c1ccccc1Cl)Nc1cccnc1Cl
• InChI: InChI=1S/C17H14Cl2F3N3O3/c1-2-28-15(27)16(17(20,21)22,24-12-8-5-9-23-13(12)19)25-14(26)10-6-3-4-7-11(10)18/h3-9,24H,2H2,1H3,(H,25,26)
• InChIKey: JPLQQCSOXFIWQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(2-chlorophenyl)formamido]-2-[(2-chloropyridin-3-yl)amino]-3,3,3-trifluoropropanoate
• IUPAC Traditional name: ethyl 2-[(2-chlorophenyl)formamido]-2-[(2-chloropyridin-3-yl)amino]-3,3,3-trifluoropropanoate
• Synonyms: ethyl 2-[(2-chlorobenzoyl)amino]-2-[(2-chloro-3-pyridyl)amino]-3,3,3-trifluoropropanoate

Database IDs

• MDL Number: MFCD00789113
• PubChem SID: 162082481
• PubChem CID: 2780484

CALCULATED PROPERTIES

• Acid pKa: 12.679215
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.3329997
• LogD (pH = 7.4): 4.3329983
• Log P: 4.333
• Molar Refractivity: 98.8777 cm^3
• Polarizability: 36.382565 Å^3
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true