1-(2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl}acetyl)piperidine-4-carboxylic acid

• ChemBase ID: 232870
• Molecular Formular: C14H14ClF3N2O3S
• Molecular Mass: 382.7857696
• Monoisotopic Mass: 382.03657566
• SMILES: C(c1cc(c(nc1)SCC(=O)N1CCC(C(=O)O)CC1)Cl)(F)(F)F
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)CSc1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C14H14ClF3N2O3S/c15-10-5-9(14(16,17)18)6-19-12(10)24-7-11(21)20-3-1-8(2-4-20)13(22)23/h5-6,8H,1-4,7H2,(H,22,23)
• InChIKey: LXFSHIWOBZKOAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl}acetyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl}acetyl)piperidine-4-carboxylic acid
• Synonyms: 1-({[3-chloro-5-(trifluoromethyl)pyridin-2-yl]thio}acetyl)piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD04631456
• PubChem SID: 164288780
• PubChem CID: 2392925

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 3.6921873
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5330723
• LogD (pH = 7.4): -0.9686523
• Log P: 2.3403108
• Molar Refractivity: 83.9817 cm^3
• Polarizability: 31.549421 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 5

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.952

Product Information

• Purity: 95%