ChemSpider 2D Image | Bitopertin | C21H20F7N3O4S

Bitopertin

  • Molecular FormulaC21H20F7N3O4S
  • Average mass543.455 Da
  • Monoisotopic mass543.106262 Da
  • ChemSpider ID25035406

More details:

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

{4-[3-Fluor-5-(trifluormethyl)-2-pyridinyl]-1-piperazinyl}{5-(methylsulfonyl)-2-[(1,1,1-trifluor-2-propanyl)oxy]phenyl}methanon [German] [ACD/IUPAC Name]
{4-[3-Fluoro-5-(trifluoromethyl)-2-pyridinyl]-1-piperazinyl}{5-(methylsulfonyl)-2-[(1,1,1-trifluoro-2-propanyl)oxy]phenyl}methanone [ACD/IUPAC Name]
{4-[3-Fluoro-5-(trifluorométhyl)-2-pyridinyl]-1-pipérazinyl}{5-(méthylsulfonyl)-2-[(1,1,1-trifluoro-2-propanyl)oxy]phényl}méthanone [French] [ACD/IUPAC Name]
Bitopertin [INN] [USAN] [Wiki]
Methanone, [4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-1-piperazinyl][5-(methylsulfonyl)-2-(2,2,2-trifluoro-1-methylethoxy)phenyl]- [ACD/Index Name]
[4-[3-fluoro-5-(trifluoromethyl)-2-pyridyl]piperazin-1-yl]-[5-methylsulfonyl-2-(2,2,2-trifluoro-1-methyl-ethoxy)phenyl]methanone
[845614-11-1] [RN]
1-[3-fluoro-5-(trifluoromethyl)pyridin-2-yl]-4-{5-methanesulfonyl-2-[(1,1,1-trifluoropropan-2-yl)oxy]benzoyl}piperazine
845614-12-2 [RN]
Bitopertin (JAN/USAN)
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 635.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.9±3.0 kJ/mol
Flash Point: 337.9±31.5 °C
Index of Refraction: 1.511
Molar Refractivity: 112.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 3.17
ACD/LogD (pH 5.5): 3.15
ACD/BCF (pH 5.5): 145.29
ACD/KOC (pH 5.5): 1224.37
ACD/LogD (pH 7.4): 3.15
ACD/BCF (pH 7.4): 146.97
ACD/KOC (pH 7.4): 1238.50
Polar Surface Area: 88 Å2
Polarizability: 44.7±0.5 10-24cm3
Surface Tension: 40.5±3.0 dyne/cm
Molar Volume: 376.3±3.0 cm3

Click to predict properties on the Chemicalize site


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