1-{3-[(benzylsulfanyl)methyl]benzoyl}-4-[3-(trifluoromethyl)pyridin-2-yl]piperazine

• ChemBase ID: 96616
• Molecular Formular: C25H24F3N3OS
• Molecular Mass: 471.5377696
• Monoisotopic Mass: 471.15921806
• SMILES: N1(c2ncccc2C(F)(F)F)CCN(C(=O)c2cccc(c2)CSCc2ccccc2)CC1
• Canonical SMILES: O=C(c1cccc(c1)CSCc1ccccc1)N1CCN(CC1)c1ncccc1C(F)(F)F
• InChI: InChI=1S/C25H24F3N3OS/c26-25(27,28)22-10-5-11-29-23(22)30-12-14-31(15-13-30)24(32)21-9-4-8-20(16-21)18-33-17-19-6-2-1-3-7-19/h1-11,16H,12-15,17-18H2
• InChIKey: VEDLEMWGBIMQDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(benzylsulfanyl)methyl]benzoyl}-4-[3-(trifluoromethyl)pyridin-2-yl]piperazine
• IUPAC Traditional name: 1-{3-[(benzylsulfanyl)methyl]benzoyl}-4-[3-(trifluoromethyl)pyridin-2-yl]piperazine
• Synonyms: {3-[(benzylthio)methyl]phenyl}{4-[3-(trifluoromethyl)pyridin-2-yl]piperazino}methanone

Database IDs

• MDL Number: MFCD01764869
• PubChem SID: 162083265
• PubChem CID: 2781804

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.4820375
• LogD (pH = 7.4): 5.7509174
• Log P: 5.7558355
• Molar Refractivity: 127.766 cm^3
• Polarizability: 46.93008 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false