2-chloro-N-(3,5-difluorophenyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide

• ChemBase ID: 95740
• Molecular Formular: C12H5ClF5N3O
• Molecular Mass: 337.632616
• Monoisotopic Mass: 337.00413058
• SMILES: n1c(ncc(c1C(F)(F)F)C(=O)Nc1cc(cc(c1)F)F)Cl
• Canonical SMILES: Fc1cc(cc(c1)F)NC(=O)c1cnc(nc1C(F)(F)F)Cl
• InChI: InChI=1S/C12H5ClF5N3O/c13-11-19-4-8(9(21-11)12(16,17)18)10(22)20-7-2-5(14)1-6(15)3-7/h1-4H,(H,20,22)
• InChIKey: ZJUCPOQDJIMIMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(3,5-difluorophenyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-chloro-N-(3,5-difluorophenyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
• Synonyms: N5-(3,5-Difluorophenyl)-2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxamide

Database IDs

• MDL Number: MFCD00816510
• PubChem SID: 162082389
• PubChem CID: 2780319

CALCULATED PROPERTIES

• Acid pKa: 8.6353655
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5989714
• LogD (pH = 7.4): 3.575978
• Log P: 3.5992732
• Molar Refractivity: 69.7889 cm^3
• Polarizability: 24.26972 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true