2-[(3,4-difluorophenyl)amino]-N-[2-methyl-5-(piperazin-1-ylmethyl)phenyl]acetamide trihydrochloride

• ChemBase ID: 312758
• Molecular Formular: C20H27Cl3F2N4O
• Molecular Mass: 483.8103864
• Monoisotopic Mass: 482.12185098
• SMILES: N1(Cc2cc(c(cc2)C)NC(=O)CNc2cc(c(cc2)F)F)CCNCC1.Cl.Cl.Cl
• Canonical SMILES: O=C(Nc1cc(ccc1C)CN1CCNCC1)CNc1ccc(c(c1)F)F.Cl.Cl.Cl
• InChI: InChI=1S/C20H24F2N4O.3ClH/c1-14-2-3-15(13-26-8-6-23-7-9-26)10-19(14)25-20(27)12-24-16-4-5-17(21)18(22)11-16;;;/h2-5,10-11,23-24H,6-9,12-13H2,1H3,(H,25,27);3*1H
• InChIKey: WSBRAHWNJBXXJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3,4-difluorophenyl)amino]-N-[2-methyl-5-(piperazin-1-ylmethyl)phenyl]acetamide trihydrochloride
• IUPAC Traditional name: 2-[(3,4-difluorophenyl)amino]-N-[2-methyl-5-(piperazin-1-ylmethyl)phenyl]acetamide trihydrochloride
• Synonyms: GW 791343 hydrochloride

Database IDs

• CAS Number: 309712-55-8

CALCULATED PROPERTIES

• Acid pKa: 13.513384
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.59170324
• LogD (pH = 7.4): 0.7340245
• Log P: 2.5626028
• Molar Refractivity: 105.3858 cm^3
• Polarizability: 38.56625 Å^3
• Polar Surface Area: 56.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: P2 Receptor

Product Information

• Salt Data: Hydrochloride