(1S,3R,7R,9R,13R)-9,13-dimethyl-4-({4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}methyl)-6,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradecan-5-one hydrochloride

• ChemBase ID: 188081
• Molecular Formular: C26H34ClF3N2O3
• Molecular Mass: 515.0079696
• Monoisotopic Mass: 514.2210053
• SMILES: [C@@]123O[C@@]1(CCC[C@@]2(C[C@@H]1[C@@H](C(C(=O)O1)CN1CCN(c2cc(C(F)(F)F)ccc2)CC1)C3)C)C.Cl
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)c1cccc(c1)C(F)(F)F)C[C@@]13[C@](C2)(C)CCC[C@]3(O1)C.Cl
• InChI: InChI=1S/C26H33F3N2O3.ClH/c1-23-7-4-8-24(2)25(23,34-24)14-19-20(22(32)33-21(19)15-23)16-30-9-11-31(12-10-30)18-6-3-5-17(13-18)26(27,28)29;/h3,5-6,13,19-21H,4,7-12,14-16H2,1-2H3;1H/t19-,20?,21-,23-,24-,25+;/m1./s1
• InChIKey: TUQJIONISWDDNU-KSKGKLITSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R,7R,9R,13R)-9,13-dimethyl-4-({4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}methyl)-6,14-dioxatetracyclo[7.5.0.0^1,^1^3.0^3,^7]tetradecan-5-one hydrochloride
• IUPAC Traditional name: (1S,3R,7R,9R,13R)-9,13-dimethyl-4-({4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}methyl)-6,14-dioxatetracyclo[7.5.0.0^1,^1^3.0^3,^7]tetradecan-5-one hydrochloride

Database IDs

• PubChem SID: 164243991
• PubChem CID: 52993569

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0567284
• LogD (pH = 7.4): 3.82147
• Log P: 4.529088
• Molar Refractivity: 122.1094 cm^3
• Polarizability: 46.841007 Å^3
• Polar Surface Area: 45.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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