ChemSpider 2D Image | 4-[1-(2-Hydroxy-3-{3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl}propyl)-4-piperidinyl]-2H-1,4-benzoxazin-3(4H)-one | C29H32F3N5O3

4-[1-(2-Hydroxy-3-{3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl}propyl)-4-piperidinyl]-2H-1,4-benzoxazin-3(4H)-one

  • Molecular FormulaC29H32F3N5O3
  • Average mass555.591 Da
  • Monoisotopic mass555.245728 Da
  • ChemSpider ID11324467

More details:

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

2H-1,4-Benzoxazin-3(4H)-one, 4-[1-[2-hydroxy-3-[4,5,6,7-tetrahydro-3-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]pyridin-1-yl]propyl]-4-piperidinyl]- [ACD/Index Name]
4-[1-(2-Hydroxy-3-{3-[4-(trifluormethyl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl}propyl)-4-piperidinyl]-2H-1,4-benzoxazin-3(4H)-on [German] [ACD/IUPAC Name]
4-[1-(2-Hydroxy-3-{3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl}propyl)-4-piperidinyl]-2H-1,4-benzoxazin-3(4H)-one [ACD/IUPAC Name]
4-[1-(2-Hydroxy-3-{3-[4-(trifluorométhyl)phényl]-4,5,6,7-tétrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl}propyl)-4-pipéridinyl]-2H-1,4-benzoxazin-3(4H)-one [French] [ACD/IUPAC Name]
4-[1-(2-hydroxy-3-{3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl}propyl)piperidin-4-yl]-2H-1,4-benzoxazin-3(4H)-one
4-(1-(2-hydroxy-3-(3-(4-(trifluoromethyl)phenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)propyl)piperidin-4-yl)-2H-benzo[b][1,4]oxazin-3(4H)-one
CHEMBL426309
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL426309/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 771.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 117.8±3.0 kJ/mol
Flash Point: 420.3±32.9 °C
Index of Refraction: 1.661
Molar Refractivity: 142.1±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 4.26
ACD/LogD (pH 5.5): -0.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 2.40
ACD/BCF (pH 7.4): 19.10
ACD/KOC (pH 7.4): 121.63
Polar Surface Area: 83 Å2
Polarizability: 56.3±0.5 10-24cm3
Surface Tension: 52.1±7.0 dyne/cm
Molar Volume: 384.5±7.0 cm3

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