Found 1 result

Search term: KESMRFWRGXZDEF-KIHHCIJBSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 4,4-Difluoro-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-(3-thienyl)propyl]cyclohexanecarboxamide | C27H39F2N5OS

4,4-Difluoro-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-(3-thienyl)propyl]cyclohexanecarboxamide

  • Molecular FormulaC27H39F2N5OS
  • Average mass519.693 Da
  • Monoisotopic mass519.284363 Da
  • ChemSpider ID90662095

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

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-(3-thienyl)propyl]cyclohexancarboxamid [German] [ACD/IUPAC Name]
4,4-Difluoro-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-(3-thienyl)propyl]cyclohexanecarboxamide [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-(3-thiényl)propyl]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-(3-thienyl)propyl]- [ACD/Index Name]
CCR5 antagonist 34

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.656
Molar Refractivity: 139.7±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 3.28
ACD/LogD (pH 5.5): 0.62
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.02
ACD/LogD (pH 7.4): 1.17
ACD/BCF (pH 7.4): 1.12
ACD/KOC (pH 7.4): 7.17
Polar Surface Area: 91 Å2
Polarizability: 55.4±0.5 10-24cm3
Surface Tension: 47.5±7.0 dyne/cm
Molar Volume: 380.2±7.0 cm3

Click to predict properties on the Chemicalize site


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