(3R,5S)-1-benzyl-N-{[4-(dimethylamino)phenyl]methyl}-5-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrrolidin-3-amine

• ChemBase ID: 434192
• Molecular Formular: C32H38F3N5O
• Molecular Mass: 565.6722296
• Monoisotopic Mass: 565.30284552
• SMILES: N1([C@H](C(=O)N2CCN(c3cc(C(F)(F)F)ccc3)CC2)C[C@H](C1)NCc1ccc(N(C)C)cc1)Cc1ccccc1
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1Cc1ccccc1)NCc1ccc(cc1)N(C)C)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C32H38F3N5O/c1-37(2)28-13-11-24(12-14-28)21-36-27-20-30(40(23-27)22-25-7-4-3-5-8-25)31(41)39-17-15-38(16-18-39)29-10-6-9-26(19-29)32(33,34)35/h3-14,19,27,30,36H,15-18,20-23H2,1-2H3/t27-,30+/m1/s1
• InChIKey: HSYOUEWFBIBFDW-OFSOJUDTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-1-benzyl-N-{[4-(dimethylamino)phenyl]methyl}-5-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrrolidin-3-amine
• IUPAC Traditional name: (3R,5S)-1-benzyl-N-{[4-(dimethylamino)phenyl]methyl}-5-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrrolidin-3-amine
• Synonyms: (3R,5S)-1-benzyl-N-[4-(dimethylamino)benzyl]-5-({4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}carbonyl)-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9085871
• LogD (pH = 7.4): 3.3155289
• Log P: 5.2773952
• Molar Refractivity: 158.9007 cm^3
• Polarizability: 59.445415 Å^3
• Polar Surface Area: 42.06 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 5.57
• LOG S: -6.46
• Polar Surface Area: 42.06 Å^2
• Rotatable Bonds: 7