3-[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinoxalin-5-yl]phenol

• ChemBase ID: 5598
• Molecular Formular: C20H19F3N4O
• Molecular Mass: 388.3862696
• Monoisotopic Mass: 388.15109591
• SMILES: c1cc(cc(c1)O)c1c2c(cc(c1)C(F)(F)F)ncc(N1CCN(CC1)C)n2
• Canonical SMILES: CN1CCN(CC1)c1cnc2c(n1)c(cc(c2)C(F)(F)F)c1cccc(c1)O
• InChI: InChI=1S/C20H19F3N4O/c1-26-5-7-27(8-6-26)18-12-24-17-11-14(20(21,22)23)10-16(19(17)25-18)13-3-2-4-15(28)9-13/h2-4,9-12,28H,5-8H2,1H3
• InChIKey: QNCYYRHIUFGGJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinoxalin-5-yl]phenol
• IUPAC Traditional name: 3-[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinoxalin-5-yl]phenol
• Synonyms: 3-[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinoxalin-5-yl]phenol

Database IDs

• PubChem SID: 160969026; 99444440
• PubChem CID: 25113181

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.753921
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.09175
• LogD (pH = 7.4): 3.7217653
• Log P: 4.070208
• Molar Refractivity: 101.3334 cm^3
• Polarizability: 39.655293 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.53
• LOG S: -3.54
• Solubility (Water): 1.13e-01 g/l

DETAILS

DrugBank - DB07969

Drug information: experimental