2-chloro-N-(2-{[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}phenyl)acetamide

• ChemBase ID: 95241
• Molecular Formular: C13H9ClF3N3OS
• Molecular Mass: 347.7432696
• Monoisotopic Mass: 347.01069526
• SMILES: n1c(nccc1C(F)(F)F)Sc1ccccc1NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1ccccc1Sc1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C13H9ClF3N3OS/c14-7-11(21)19-8-3-1-2-4-9(8)22-12-18-6-5-10(20-12)13(15,16)17/h1-6H,7H2,(H,19,21)
• InChIKey: WKMMJMSBXXPLGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2-{[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}phenyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(2-{[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}phenyl)acetamide
• Synonyms: 2-chloro-N-(2-{[4-(trifluoromethyl)pyrimidin-2-yl]thio}phenyl)acetamide

Database IDs

• MDL Number: MFCD01763463
• PubChem SID: 162081891
• PubChem CID: 2779443

CALCULATED PROPERTIES

• Acid pKa: 12.340499
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9560192
• LogD (pH = 7.4): 3.9560192
• Log P: 3.956024
• Molar Refractivity: 80.5703 cm^3
• Polarizability: 29.172964 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true