ChemSpider 2D Image | 1-[(2s,4s)-4-[4-(4-Fluorophenyl)-1,2,3-Triazol-1-Yl]-2-Pyrrolidin-1-Ylcarbonyl-Pyrrolidin-1-Yl]-4-Phenyl-Butan-1-One | C27H30FN5O2

1-[(2s,4s)-4-[4-(4-Fluorophenyl)-1,2,3-Triazol-1-Yl]-2-Pyrrolidin-1-Ylcarbonyl-Pyrrolidin-1-Yl]-4-Phenyl-Butan-1-One

  • Molecular FormulaC27H30FN5O2
  • Average mass475.558 Da
  • Monoisotopic mass475.238342 Da
  • ChemSpider ID28667815

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1-[(2s,4s)-4-[4-(4-Fluorophenyl)-1,2,3-Triazol-1-Yl]-2-Pyrrolidin-1-Ylcarbonyl-Pyrrolidin-1-Yl]-4-Phenyl-Butan-1-One
1-[(2S,4S)-4-[4-(4-Fluorophenyl)-1H-1,2,3-triazol-1-yl]-2-(1-pyrrolidinylcarbonyl)-1-pyrrolidinyl]-4-phenyl-1-butanone [ACD/IUPAC Name]
1-[(2S,4S)-4-[4-(4-Fluorophényl)-1H-1,2,3-triazol-1-yl]-2-(1-pyrrolidinylcarbonyl)-1-pyrrolidinyl]-4-phényl-1-butanone [French] [ACD/IUPAC Name]
1-[(2S,4S)-4-[4-(4-Fluorphenyl)-1H-1,2,3-triazol-1-yl]-2-(1-pyrrolidinylcarbonyl)-1-pyrrolidinyl]-4-phenyl-1-butanon [German] [ACD/IUPAC Name]
1-Butanone, 1-[(2S,4S)-4-[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]-2-(1-pyrrolidinylcarbonyl)-1-pyrrolidinyl]-4-phenyl- [ACD/Index Name]
TDV

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

Density: 1.3±0.1 g/cm3
Boiling Point: 726.2±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 106.0±3.0 kJ/mol
Flash Point: 393.0±35.7 °C
Index of Refraction: 1.658
Molar Refractivity: 133.8±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.36
ACD/LogD (pH 5.5): 3.63
ACD/BCF (pH 5.5): 340.38
ACD/KOC (pH 5.5): 2259.35
ACD/LogD (pH 7.4): 3.63
ACD/BCF (pH 7.4): 340.38
ACD/KOC (pH 7.4): 2259.35
Polar Surface Area: 71 Å2
Polarizability: 53.0±0.5 10-24cm3
Surface Tension: 52.1±7.0 dyne/cm
Molar Volume: 363.4±7.0 cm3

Click to predict properties on the Chemicalize site


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