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

• ChemBase ID: 711997
• Molecular Formular: C29H31ClF3N5O
• Molecular Mass: 558.0375496
• Monoisotopic Mass: 557.21692298
• SMILES: N1([C@H](C(=O)N2CCN(c3cc(C(F)(F)F)ccc3)CC2)C[C@H](C1)NCc1ccc(Cl)cc1)Cc1cnccc1
• Canonical SMILES: Clc1ccc(cc1)CN[C@@H]1C[C@H](N(C1)Cc1cccnc1)C(=O)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C29H31ClF3N5O/c30-24-8-6-21(7-9-24)18-35-25-16-27(38(20-25)19-22-3-2-10-34-17-22)28(39)37-13-11-36(12-14-37)26-5-1-4-23(15-26)29(31,32)33/h1-10,15,17,25,27,35H,11-14,16,18-20H2/t25-,27+/m1/s1
• InChIKey: NVZGOJKQVCSDOS-VPUSJEBWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4097083
• LogD (pH = 7.4): 2.8302627
• Log P: 4.5557237
• Molar Refractivity: 147.12 cm^3
• Polarizability: 55.652153 Å^3
• Polar Surface Area: 51.71 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.62
• LOG S: -5.68
• Polar Surface Area: 51.71 Å^2
• Rotatable Bonds: 7