1-(2-{4-[4-(trifluoromethyl)phenyl]piperazin-1-yl}ethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 798529
• Molecular Formular: C20H21F3N4O
• Molecular Mass: 390.4021496
• Monoisotopic Mass: 390.16674597
• SMILES: c12[nH]c(=O)n(c1cccc2)CCN1CCN(CC1)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: O=c1[nH]c2c(n1CCN1CCN(CC1)c1ccc(cc1)C(F)(F)F)cccc2
• InChI: InChI=1S/C20H21F3N4O/c21-20(22,23)15-5-7-16(8-6-15)26-12-9-25(10-13-26)11-14-27-18-4-2-1-3-17(18)24-19(27)28/h1-8H,9-14H2,(H,24,28)
• InChIKey: CCIZQGRSEAHATK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{4-[4-(trifluoromethyl)phenyl]piperazin-1-yl}ethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: flibanserin
• Synonyms: 3-(2-(4-(4-(trifluoromethyl)phenyl)piperazin-1-yl)ethyl)-1h-benzimidazol-2-one

Database IDs

• CAS Number: 167933-07-5

CALCULATED PROPERTIES

• Acid pKa: 12.910018
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2655401
• LogD (pH = 7.4): 3.6640685
• Log P: 3.8251414
• Molar Refractivity: 103.6521 cm^3
• Polarizability: 37.366352 Å^3
• Polar Surface Area: 38.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%