ChemSpider 2D Image | 4-({3-Chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino)-N-[2-(methylsulfonyl)ethyl]-7,8-dihydro-1H-pyrimido[4,5-b]azepine-6-carboxamide | C25H23ClF3N5O4S

4-({3-Chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino)-N-[2-(methylsulfonyl)ethyl]-7,8-dihydro-1H-pyrimido[4,5-b]azepine-6-carboxamide

  • Molecular FormulaC25H23ClF3N5O4S
  • Average mass581.994 Da
  • Monoisotopic mass581.111145 Da
  • ChemSpider ID29405355

More details:

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

4-({3-Chlor-4-[3-(trifluormethyl)phenoxy]phenyl}amino)-N-[2-(methylsulfonyl)ethyl]-7,8-dihydro-1H-pyrimido[4,5-b]azepin-6-carboxamid [German] [ACD/IUPAC Name]
4-({3-Chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino)-N-[2-(methylsulfonyl)ethyl]-7,8-dihydro-1H-pyrimido[4,5-b]azepine-6-carboxamide [ACD/IUPAC Name]
4-({3-Chloro-4-[3-(trifluorométhyl)phénoxy]phényl}amino)-N-[2-(méthylsulfonyl)éthyl]-7,8-dihydro-1H-pyrimido[4,5-b]azépine-6-carboxamide [French] [ACD/IUPAC Name]
4-[[3-Chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]amino]-8,9-dihydro-N-[2-(methylsulfonyl)ethyl]-7H-pyrimido[4,5-b]azepine-6-carboxamide
7H-Pyrimido[4,5-b]azepine-6-carboxamide, 4-[[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]amino]-8,9-dihydro-N-[2-(methylsulfonyl)ethyl]- [ACD/Index Name]
947664-05-3 [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: 766.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 111.6±3.0 kJ/mol
Flash Point: 417.4±32.9 °C
Index of Refraction: 1.598
Molar Refractivity: 137.9±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 4.98
ACD/LogD (pH 5.5): 4.66
ACD/BCF (pH 5.5): 2025.30
ACD/KOC (pH 5.5): 7921.88
ACD/LogD (pH 7.4): 4.70
ACD/BCF (pH 7.4): 2186.08
ACD/KOC (pH 7.4): 8550.75
Polar Surface Area: 131 Å2
Polarizability: 54.7±0.5 10-24cm3
Surface Tension: 55.2±3.0 dyne/cm
Molar Volume: 404.0±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement