ChemSpider 2D Image | 4,4-Difluoro-N-{(1S)-3-[3-(3-isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]oct-8-yl]-1-phenylpropyl}cyclohexanecarboxamide | C29H41F2N5O

4,4-Difluoro-N-{(1S)-3-[3-(3-isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]oct-8-yl]-1-phenylpropyl}cyclohexanecarboxamide

  • Molecular FormulaC29H41F2N5O
  • Average mass513.666 Da
  • Monoisotopic mass513.327942 Da
  • ChemSpider ID423965

  • defined stereocentres - 1 of 4 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4,4-Difluor-N-{(1S)-3-[3-(3-isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]oct-8-yl]-1-phenylpropyl}cyclohexancarboxamid [German] [ACD/IUPAC Name]
4,4-difluoro-n-[(1s)-3-{3-[3-methyl-5-(propan-2-yl)-4h-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]oct-8-yl}-1-phenylpropyl]cyclohexanecarboxamide
4,4-Difluoro-N-{(1S)-3-[3-(3-isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]oct-8-yl]-1-phenylpropyl}cyclohexanecarboxamide [ACD/IUPAC Name]
4,4-Difluoro-N-{(1S)-3-[3-(3-isopropyl-5-méthyl-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]oct-8-yl]-1-phénylpropyl}cyclohexanecarboxamide [French] [ACD/IUPAC Name]
Cyclohexanecarboxamide, 4,4-difluoro-N-[(1S)-3-[3-[3-methyl-5-(1-methylethyl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]oct-8-yl]-1-phenylpropyl]- [ACD/Index Name]
[376348-65-1] [RN]
376348-65-1 [RN]
4,4-difluoro-N-((S)-3-(3-(3-isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-aza-bicyclo[3.2.1]octan-8-yl)-1-phenylpropyl)cyclohexanecarboxamide
4,4-difluoro-N-[(1S)-3-[3-(3-isopropyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide
4,4-difluoro-N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]-1-cyclohexanecarboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

UK-427857 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      7-TM Receptors Tocris Bioscience 3756
      Chemokine CC Receptors Tocris Bioscience 3756
      Chemokine Receptors Tocris Bioscience 3756
      Selective CCR5 antagonist Tocris Bioscience 3756
      Selective CCR5 antagonist; displays potent anti-HIV-1 activity. Prevents the interaction of HIV-1 gp120 and CCR5 (IC50 = 6.4 nM), inhibiting HIV-1 entry. Also inhibits CCL3 (MIP-1?) binding to CCR5. Tocris Bioscience 3756
      Selective CCR5 antagonist; displays potent anti-HIV-1 activity. Prevents the interaction of HIV-1 gp120 and CCR5 (IC50 = 6.4 nM), inhibiting HIV-1 entry. Exhibits antinociceptive effects in a rat model of neuropathic pain. Also inhibits CCL3 (MIP-1?) binding to CCR5. Orally bioavailable. Tocris Bioscience 3756

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.628
Molar Refractivity: 141.1±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 3.60
ACD/LogD (pH 5.5): 0.93
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.98
ACD/LogD (pH 7.4): 1.49
ACD/BCF (pH 7.4): 1.99
ACD/KOC (pH 7.4): 10.89
Polar Surface Area: 63 Å2
Polarizability: 55.9±0.5 10-24cm3
Surface Tension: 44.3±7.0 dyne/cm
Molar Volume: 397.8±7.0 cm3

Click to predict properties on the Chemicalize site


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