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

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

  • Molecular FormulaC35H47FN4O2
  • Average mass574.772 Da
  • Monoisotopic mass574.368286 Da
  • ChemSpider ID9170616

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

1-Pyrrolidinepropanoic acid, 3-[[4-[1-ethyl-3-(phenylmethyl)-1H-pyrazol-5-yl]-1-piperidinyl]methyl]-4-(3-fluorophenyl)-α-methyl-α-(1-methylethyl)-, (3S,4S)- [ACD/Index Name]
2-{[(3S,4S)-3-{[4-(3-Benzyl-1-ethyl-1H-pyrazol-5-yl)-1-piperidinyl]methyl}-4-(3-fluorophenyl)-1-pyrrolidinyl]methyl}-2,3-dimethylbutanoic acid [ACD/IUPAC Name]
2-{[(3S,4S)-3-{[4-(3-Benzyl-1-ethyl-1H-pyrazol-5-yl)-1-piperidinyl]methyl}-4-(3-fluorphenyl)-1-pyrrolidinyl]methyl}-2,3-dimethylbutansäure [German] [ACD/IUPAC Name]
Acide 2-{[(3S,4S)-3-{[4-(3-benzyl-1-éthyl-1H-pyrazol-5-yl)-1-pipéridinyl]méthyl}-4-(3-fluorophényl)-1-pyrrolidinyl]méthyl}-2,3-diméthylbutanoïque [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: 694.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.9±3.0 kJ/mol
Flash Point: 374.1±31.5 °C
Index of Refraction: 1.601
Molar Refractivity: 167.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 6.18
ACD/LogD (pH 5.5): 2.56
ACD/BCF (pH 5.5): 7.42
ACD/KOC (pH 5.5): 14.74
ACD/LogD (pH 7.4): 2.81
ACD/BCF (pH 7.4): 13.28
ACD/KOC (pH 7.4): 26.36
Polar Surface Area: 62 Å2
Polarizability: 66.4±0.5 10-24cm3
Surface Tension: 42.8±7.0 dyne/cm
Molar Volume: 488.9±7.0 cm3

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