1-[3-(chloromethyl)benzoyl]-4-[3-(trifluoromethyl)pyridin-2-yl]piperazine

• ChemBase ID: 96575
• Molecular Formular: C18H17ClF3N3O
• Molecular Mass: 383.7952896
• Monoisotopic Mass: 383.10122452
• SMILES: N1(c2c(cccn2)C(F)(F)F)CCN(C(=O)c2cccc(c2)CCl)CC1
• Canonical SMILES: ClCc1cccc(c1)C(=O)N1CCN(CC1)c1ncccc1C(F)(F)F
• InChI: InChI=1S/C18H17ClF3N3O/c19-12-13-3-1-4-14(11-13)17(26)25-9-7-24(8-10-25)16-15(18(20,21)22)5-2-6-23-16/h1-6,11H,7-10,12H2
• InChIKey: VGVTUIAKFNIANE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01314398
• PubChem SID: 162083224
• PubChem CID: 2781740

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.577556
• LogD (pH = 7.4): 3.8464355
• Log P: 3.8513536
• Molar Refractivity: 95.4756 cm^3
• Polarizability: 34.44658 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true