ChemSpider 2D Image | N-[(2R,3E)-1-(3,4-Dichlorophenyl)-5-oxo-5-{[(3S)-2-oxo-3-azepanyl]amino}-3-penten-2-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide | C27H25Cl2F6N3O3

N-[(2R,3E)-1-(3,4-Dichlorophenyl)-5-oxo-5-{[(3S)-2-oxo-3-azepanyl]amino}-3-penten-2-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide

  • Molecular FormulaC27H25Cl2F6N3O3
  • Average mass624.402 Da
  • Monoisotopic mass623.117737 Da
  • ChemSpider ID8408334

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

Benzamide, N-[(1R,2E)-1-[(3,4-dichlorophenyl)methyl]-4-[[(3S)-hexahydro-2-oxo-1H-azepin-3-yl]amino]-4-oxo-2-buten-1-yl]-N-methyl-3,5-bis(trifluoromethyl)- [ACD/Index Name]
N-[(2R,3E)-1-(3,4-Dichlorophenyl)-5-oxo-5-{[(3S)-2-oxo-3-azepanyl]amino}-3-penten-2-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide [ACD/IUPAC Name]
N-[(2R,3E)-1-(3,4-Dichlorophényl)-5-oxo-5-{[(3S)-2-oxo-3-azépanyl]amino}-3-pentén-2-yl]-N-méthyl-3,5-bis(trifluorométhyl)benzamide [French] [ACD/IUPAC Name]
N-[(2R,3E)-1-(3,4-dichlorophenyl)-5-oxo-5-{[(3S)-2-oxoazepan-3-yl]amino}pent-3-en-2-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
N-[(2R,3E)-1-(3,4-Dichlorphenyl)-5-oxo-5-{[(3S)-2-oxo-3-azepanyl]amino}-3-penten-2-yl]-N-methyl-3,5-bis(trifluormethyl)benzamid [German] [ACD/IUPAC Name]
3-[4-(3,4-dichlorophenyl)-3-[3,5-di(trifluoromethyl)phenyl(methyl)carboxamido]-(E,3R)-1-butenylcarboxamido]-2-oxo-(3S)-azepane
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL332793/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 770.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 112.2±3.0 kJ/mol
Flash Point: 420.0±32.9 °C
Index of Refraction: 1.564
Molar Refractivity: 140.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 4.45
ACD/LogD (pH 5.5): 4.74
ACD/BCF (pH 5.5): 2360.39
ACD/KOC (pH 5.5): 9036.04
ACD/LogD (pH 7.4): 4.74
ACD/BCF (pH 7.4): 2360.38
ACD/KOC (pH 7.4): 9036.00
Polar Surface Area: 79 Å2
Polarizability: 55.8±0.5 10-24cm3
Surface Tension: 49.7±5.0 dyne/cm
Molar Volume: 432.7±5.0 cm3

Click to predict properties on the Chemicalize site


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