(3aR,8aR,9aR)-5,8a-dimethyl-3-({4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}methyl)-2H,3H,3aH,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one hydrochloride

• ChemBase ID: 194478
• Molecular Formular: C26H32ClF3N2O2
• Molecular Mass: 496.9926896
• Monoisotopic Mass: 496.21044061
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C=C1[C@@](C2)(CCC=C1C)C)CN1CCN(c2cc(C(F)(F)F)ccc2)CC1.Cl
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)c1cccc(c1)C(F)(F)F)C=C1[C@](C2)(C)CCC=C1C.Cl
• InChI: InChI=1S/C26H31F3N2O2.ClH/c1-17-5-4-8-25(2)15-23-20(14-22(17)25)21(24(32)33-23)16-30-9-11-31(12-10-30)19-7-3-6-18(13-19)26(27,28)29;/h3,5-7,13-14,20-21,23H,4,8-12,15-16H2,1-2H3;1H/t20-,21?,23-,25-;/m1./s1
• InChIKey: NEAOODBQQHXLHS-COTUKOTISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,8aR,9aR)-5,8a-dimethyl-3-({4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}methyl)-2H,3H,3aH,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one hydrochloride
• IUPAC Traditional name: (3aR,8aR,9aR)-5,8a-dimethyl-3-({4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}methyl)-3H,3aH,7H,8H,9H,9aH-naphtho[2,3-b]furan-2-one hydrochloride

Database IDs

• PubChem SID: 164250388
• PubChem CID: 52993801

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1592557
• LogD (pH = 7.4): 3.9333906
• Log P: 4.796871
• Molar Refractivity: 124.3403 cm^3
• Polarizability: 46.320827 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds