methyl 4-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}-6-(trifluoromethyl)quinoline-2-carboxylate

• ChemBase ID: 94499
• Molecular Formular: C21H24F3N3O4
• Molecular Mass: 439.4281696
• Monoisotopic Mass: 439.17189092
• SMILES: n1c(cc(c2cc(ccc12)C(F)(F)F)N1CCN(CC1)C(=O)OC(C)(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(N2CCN(CC2)C(=O)OC(C)(C)C)c2c(n1)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C21H24F3N3O4/c1-20(2,3)31-19(29)27-9-7-26(8-10-27)17-12-16(18(28)30-4)25-15-6-5-13(11-14(15)17)21(22,23)24/h5-6,11-12H,7-10H2,1-4H3
• InChIKey: HPQVAASFXFTHKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}-6-(trifluoromethyl)quinoline-2-carboxylate
• IUPAC Traditional name: methyl 4-[4-(tert-butoxycarbonyl)piperazin-1-yl]-6-(trifluoromethyl)quinoline-2-carboxylate
• Synonyms: Methyl 4-(piperazin-1-yl-N-BOC protected)-6-(trifluoromethyl)quinoline-2-carboxylate

Database IDs

• MDL Number: MFCD08458035
• PubChem SID: 162081153
• PubChem CID: 26985163

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9223025
• LogD (pH = 7.4): 4.051452
• Log P: 4.053385
• Molar Refractivity: 107.7854 cm^3
• Polarizability: 41.346546 Å^3
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true