3-[6-chloro-4-(trifluoromethyl)pyridin-2-yl]-1-(3-methoxyphenyl)urea

• ChemBase ID: 96412
• Molecular Formular: C14H11ClF3N3O2
• Molecular Mass: 345.7042496
• Monoisotopic Mass: 345.04918895
• SMILES: N(c1cc(cc(n1)Cl)C(F)(F)F)C(=O)Nc1cc(ccc1)OC
• Canonical SMILES: COc1cccc(c1)NC(=O)Nc1nc(Cl)cc(c1)C(F)(F)F
• InChI: InChI=1S/C14H11ClF3N3O2/c1-23-10-4-2-3-9(7-10)19-13(22)21-12-6-8(14(16,17)18)5-11(15)20-12/h2-7H,1H3,(H2,19,20,21,22)
• InChIKey: CRAAGESJZGNTQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[6-chloro-4-(trifluoromethyl)pyridin-2-yl]-1-(3-methoxyphenyl)urea
• IUPAC Traditional name: 3-[6-chloro-4-(trifluoromethyl)pyridin-2-yl]-1-(3-methoxyphenyl)urea
• Synonyms: N-[6-Chloro-4-(trifluoromethyl)-2-pyridyl]-N'-(3-methoxyphenyl)urea

Database IDs

• MDL Number: MFCD00220902
• PubChem SID: 162083061
• PubChem CID: 2781463

CALCULATED PROPERTIES

• Acid pKa: 10.854725
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.039837
• LogD (pH = 7.4): 4.0396943
• Log P: 4.0398393
• Molar Refractivity: 82.5124 cm^3
• Polarizability: 28.94125 Å^3
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true