ChemSpider 2D Image | Maraviroc | C29H41F2N5O


  • Molecular FormulaC29H41F2N5O
  • Average mass513.666 Da
  • Monoisotopic mass513.327942 Da
  • ChemSpider ID20078004
  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

376348-65-1 [RN]
4,4-Difluor-N-{(1S)-3-[(3-exo)-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-exo)-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-exo)-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]

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

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

      A monocarboxylic acid amide obtained by formal condensation of the carboxy group of 4,4-difluorocyclohexanecarboxylic acid and the primary amino group of (1<stereo>S</stereo>)-3-[(3-<stereo>exo</stere o>)-3-(3-isopropyl-5-methyl-4<element>H</element>-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]oct-8-yl]-1-phenylpropylamine. An antiretroviral drug, it prevents the interaction of HIV-1 gp120 and chemokine receptor 5 (CCR5) necessary for CCR5-tropic HIV-1 to enter cells. ChEBI CHEBI:63608
    • Bio Activity:

      Anti-infection MedChem Express HY-13004
      Anti-infection; GPCR/G protein; Immunology/Inflammation; MedChem Express HY-13004
      CCR HIV MedChem Express HY-13004
      HIV MedChem Express HY-13004
      Maraviroc (UK-427857; Selzentry; Celsentri) is a selective CCR5 antagonist (IC50= 6.4 nM); displays potent anti-HIV-1 activity. MedChem Express HY-13004

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

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

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