ChemSpider 2D Image | N-[2-({(3R,4R)-1-[trans-4-(1,3-Benzodioxol-5-yl)-4-hydroxycyclohexyl]-4-ethoxy-3-pyrrolidinyl}amino)-2-oxoethyl]-3-(trifluoromethyl)benzamide | C29H34F3N3O6

N-[2-({(3R,4R)-1-[trans-4-(1,3-Benzodioxol-5-yl)-4-hydroxycyclohexyl]-4-ethoxy-3-pyrrolidinyl}amino)-2-oxoethyl]-3-(trifluoromethyl)benzamide

  • Molecular FormulaC29H34F3N3O6
  • Average mass577.592 Da
  • Monoisotopic mass577.239990 Da
  • ChemSpider ID58790120

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

Benzamide, N-[2-[[(3R,4R)-1-[trans-4-(1,3-benzodioxol-5-yl)-4-hydroxycyclohexyl]-4-ethoxy-3-pyrrolidinyl]amino]-2-oxoethyl]-3-(trifluoromethyl)- [ACD/Index Name]
N-[2-({(3R,4R)-1-[trans-4-(1,3-Benzodioxol-5-yl)-4-hydroxycyclohexyl]-4-ethoxy-3-pyrrolidinyl}amino)-2-oxoethyl]-3-(trifluormethyl)benzamid [German] [ACD/IUPAC Name]
N-[2-({(3R,4R)-1-[trans-4-(1,3-Benzodioxol-5-yl)-4-hydroxycyclohexyl]-4-ethoxy-3-pyrrolidinyl}amino)-2-oxoethyl]-3-(trifluoromethyl)benzamide [ACD/IUPAC Name]
N-[2-({(3R,4R)-1-[trans-4-(1,3-Benzodioxol-5-yl)-4-hydroxycyclohexyl]-4-éthoxy-3-pyrrolidinyl}amino)-2-oxoéthyl]-3-(trifluorométhyl)benzamide [French] [ACD/IUPAC Name]
1262238-11-8 [RN]
1285539-85-6 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 736.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.8±3.0 kJ/mol
Flash Point: 399.1±32.9 °C
Index of Refraction: 1.601
Molar Refractivity: 142.5±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 3.00
ACD/LogD (pH 5.5): 0.64
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.49
ACD/LogD (pH 7.4): 2.32
ACD/BCF (pH 7.4): 26.03
ACD/KOC (pH 7.4): 261.40
Polar Surface Area: 109 Å2
Polarizability: 56.5±0.5 10-24cm3
Surface Tension: 58.2±5.0 dyne/cm
Molar Volume: 416.3±5.0 cm3

Click to predict properties on the Chemicalize site


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