ChemSpider 2D Image | trans-4-{[(2S,4S)-1-({3-Chloro-4-[(4-methyl-1,3-benzoxazol-2-yl)amino]phenyl}acetyl)-4-fluoro-2-pyrrolidinyl]methoxy}cyclohexanecarboxylic acid | C28H31ClFN3O5

trans-4-{[(2S,4S)-1-({3-Chloro-4-[(4-methyl-1,3-benzoxazol-2-yl)amino]phenyl}acetyl)-4-fluoro-2-pyrrolidinyl]methoxy}cyclohexanecarboxylic acid

  • Molecular FormulaC28H31ClFN3O5
  • Average mass544.014 Da
  • Monoisotopic mass543.193604 Da
  • ChemSpider ID24634013

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

Acide trans-4-{[(2S,4S)-1-(2-{3-chloro-4-[(4-méthyl-1,3-benzoxazol-2-yl)amino]phényl}acétyl)-4-fluoro-2-pyrrolidinyl]méthoxy}cyclohexanecarboxylique [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 4-[[(2S,4S)-1-[2-[3-chloro-4-[(4-methyl-2-benzoxazolyl)amino]phenyl]acetyl]-4-fluoro-2-pyrrolidinyl]methoxy]-, trans- [ACD/Index Name]
trans-4-{[(2S,4S)-1-({3-Chlor-4-[(4-methyl-1,3-benzoxazol-2-yl)amino]phenyl}acetyl)-4-fluor-2-pyrrolidinyl]methoxy}cyclohexancarbonsäure [German] [ACD/IUPAC Name]
trans-4-{[(2S,4S)-1-({3-Chloro-4-[(4-methyl-1,3-benzoxazol-2-yl)amino]phenyl}acetyl)-4-fluoro-2-pyrrolidinyl]methoxy}cyclohexanecarboxylic acid [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 729.9±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 111.8±3.0 kJ/mol
Flash Point: 395.2±35.7 °C
Index of Refraction: 1.634
Molar Refractivity: 140.6±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 4.24
ACD/LogD (pH 5.5): 3.44
ACD/BCF (pH 5.5): 150.05
ACD/KOC (pH 5.5): 705.95
ACD/LogD (pH 7.4): 1.64
ACD/BCF (pH 7.4): 2.37
ACD/KOC (pH 7.4): 11.16
Polar Surface Area: 105 Å2
Polarizability: 55.7±0.5 10-24cm3
Surface Tension: 64.1±5.0 dyne/cm
Molar Volume: 393.0±5.0 cm3

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