(3R,5S)-N-[(2,4-difluorophenyl)methyl]-1-(pyridin-3-ylmethyl)-5-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrrolidin-3-amine

• ChemBase ID: 655553
• Molecular Formular: C29H30F5N5O
• Molecular Mass: 559.573416
• Monoisotopic Mass: 559.23705171
• SMILES: N1([C@H](C(=O)N2CCN(c3cc(C(F)(F)F)ccc3)CC2)C[C@H](C1)NCc1c(cc(cc1)F)F)Cc1cnccc1
• Canonical SMILES: Fc1ccc(c(c1)F)CN[C@@H]1C[C@H](N(C1)Cc1cccnc1)C(=O)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C29H30F5N5O/c30-23-7-6-21(26(31)14-23)17-36-24-15-27(39(19-24)18-20-3-2-8-35-16-20)28(40)38-11-9-37(10-12-38)25-5-1-4-22(13-25)29(32,33)34/h1-8,13-14,16,24,27,36H,9-12,15,17-19H2/t24-,27+/m1/s1
• InChIKey: PDRRXEFGWNUZSZ-SQHAQQRYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-N-[(2,4-difluorophenyl)methyl]-1-(pyridin-3-ylmethyl)-5-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrrolidin-3-amine
• IUPAC Traditional name: (3R,5S)-N-[(2,4-difluorophenyl)methyl]-1-(pyridin-3-ylmethyl)-5-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrrolidin-3-amine
• Synonyms: (3R,5S)-N-(2,4-difluorobenzyl)-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): 1.4750222
• LogD (pH = 7.4): 3.2232888
• Log P: 4.237083
• Molar Refractivity: 142.748 cm^3
• Polarizability: 53.218147 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: 4.2
• LOG S: -6.35
• Polar Surface Area: 51.71 Å^2
• Rotatable Bonds: 7