ChemSpider 2D Image | (2R)-2-[(3S,4S)-3-{[4-(3-Benzyl-1-ethyl-1H-pyrazol-5-yl)-1-piperidinyl]methyl}-4-(3-fluorophenyl)-1-pyrrolidinyl]heptanoic acid | C35H47FN4O2

(2R)-2-[(3S,4S)-3-{[4-(3-Benzyl-1-ethyl-1H-pyrazol-5-yl)-1-piperidinyl]methyl}-4-(3-fluorophenyl)-1-pyrrolidinyl]heptanoic acid

  • Molecular FormulaC35H47FN4O2
  • Average mass574.772 Da
  • Monoisotopic mass574.368286 Da
  • ChemSpider ID8591169

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2R)-2-[(3S,4S)-3-{[4-(3-Benzyl-1-ethyl-1H-pyrazol-5-yl)-1-piperidinyl]methyl}-4-(3-fluorophenyl)-1-pyrrolidinyl]heptanoic acid [ACD/IUPAC Name]
(2R)-2-[(3S,4S)-3-{[4-(3-Benzyl-1-ethyl-1H-pyrazol-5-yl)-1-piperidinyl]methyl}-4-(3-fluorphenyl)-1-pyrrolidinyl]heptansäure [German] [ACD/IUPAC Name]
1-Pyrrolidineacetic acid, 3-[[4-[1-ethyl-3-(phenylmethyl)-1H-pyrazol-5-yl]-1-piperidinyl]methyl]-4-(3-fluorophenyl)-α-pentyl-, (αR,3S,4S)- [ACD/Index Name]
Acide (2R)-2-[(3S,4S)-3-{[4-(3-benzyl-1-éthyl-1H-pyrazol-5-yl)-1-pipéridinyl]méthyl}-4-(3-fluorophényl)-1-pyrrolidinyl]heptanoïque [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 695.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.0±3.0 kJ/mol
Flash Point: 374.7±31.5 °C
Index of Refraction: 1.605
Molar Refractivity: 167.2±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 6.97
ACD/LogD (pH 5.5): 3.35
ACD/BCF (pH 5.5): 29.69
ACD/KOC (pH 5.5): 39.97
ACD/LogD (pH 7.4): 3.54
ACD/BCF (pH 7.4): 46.29
ACD/KOC (pH 7.4): 62.32
Polar Surface Area: 62 Å2
Polarizability: 66.3±0.5 10-24cm3
Surface Tension: 44.1±7.0 dyne/cm
Molar Volume: 485.3±7.0 cm3

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