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

• ChemBase ID: 96604
• Molecular Formular: C18H18F3N3O2
• Molecular Mass: 365.3496296
• Monoisotopic Mass: 365.13511149
• SMILES: N1(c2ncccc2C(F)(F)F)CCN(C(=O)c2cc(ccc2)OC)CC1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)c1ncccc1C(F)(F)F
• InChI: InChI=1S/C18H18F3N3O2/c1-26-14-5-2-4-13(12-14)17(25)24-10-8-23(9-11-24)16-15(18(19,20)21)6-3-7-22-16/h2-7,12H,8-11H2,1H3
• InChIKey: PCQRKKXKEIAJFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01480112
• PubChem SID: 162083253
• PubChem CID: 2781784

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.832643
• LogD (pH = 7.4): 3.1015222
• Log P: 3.1064403
• Molar Refractivity: 92.0719 cm^3
• Polarizability: 33.279804 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true