ChemSpider 2D Image | seltorexant | C21H22FN7O

seltorexant

  • Molecular FormulaC21H22FN7O
  • Average mass407.444 Da
  • Monoisotopic mass407.186981 Da
  • ChemSpider ID34989176
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

[(3aR,6aS)-5-(4,6-Dimethyl-2-pyrimidinyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl][2-fluor-6-(2H-1,2,3-triazol-2-yl)phenyl]methanon [German] [ACD/IUPAC Name]
[(3aR,6aS)-5-(4,6-Dimethyl-2-pyrimidinyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl][2-fluoro-6-(2H-1,2,3-triazol-2-yl)phenyl]methanone [ACD/IUPAC Name]
[(3aR,6aS)-5-(4,6-Diméthyl-2-pyrimidinyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl][2-fluoro-6-(2H-1,2,3-triazol-2-yl)phényl]méthanone [French] [ACD/IUPAC Name]
10352
1293281-49-8 [RN]
AIS8N3O50B
Methanone, [(3aR,6aS)-5-(4,6-dimethyl-2-pyrimidinyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl][2-fluoro-6-(2H-1,2,3-triazol-2-yl)phenyl]- [ACD/Index Name]
seltorexant [INN] [Wiki]
seltorexant [French] [INN]
seltorexant [Spanish] [INN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 667.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.1±3.0 kJ/mol
Flash Point: 357.6±34.3 °C
Index of Refraction: 1.732
Molar Refractivity: 111.0±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.27
ACD/LogD (pH 5.5): 0.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 17.71
ACD/LogD (pH 7.4): 1.61
ACD/BCF (pH 7.4): 9.65
ACD/KOC (pH 7.4): 170.36
Polar Surface Area: 80 Å2
Polarizability: 44.0±0.5 10-24cm3
Surface Tension: 57.3±7.0 dyne/cm
Molar Volume: 277.5±7.0 cm3

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