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Search term: WIAGWRWRFOVUSG (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 4-(1-{6-[(2S)-2-{[2-(4-Cyanophenyl)ethyl]carbamoyl}-1-azetidinyl]-2-(trifluoromethyl)-4-pyrimidinyl}-4-piperidinyl)-2-methoxybenzoic acid | C31H31F3N6O4

4-(1-{6-[(2S)-2-{[2-(4-Cyanophenyl)ethyl]carbamoyl}-1-azetidinyl]-2-(trifluoromethyl)-4-pyrimidinyl}-4-piperidinyl)-2-methoxybenzoic acid

  • Molecular FormulaC31H31F3N6O4
  • Average mass608.611 Da
  • Monoisotopic mass608.235901 Da
  • ChemSpider ID34238929

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

4-(1-{6-[(2S)-2-{[2-(4-Cyanophenyl)ethyl]carbamoyl}-1-azetidinyl]-2-(trifluoromethyl)-4-pyrimidinyl}-4-piperidinyl)-2-methoxybenzoic acid [ACD/IUPAC Name]
4-(1-{6-[(2S)-2-{[2-(4-Cyanphenyl)ethyl]carbamoyl}-1-azetidinyl]-2-(trifluormethyl)-4-pyrimidinyl}-4-piperidinyl)-2-methoxybenzoesäure [German] [ACD/IUPAC Name]
Acide 4-(1-{6-[(2S)-2-{[2-(4-cyanophényl)éthyl]carbamoyl}-1-azétidinyl]-2-(trifluorométhyl)-4-pyrimidinyl}-4-pipéridinyl)-2-méthoxybenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[1-[6-[(2S)-2-[[[2-(4-cyanophenyl)ethyl]amino]carbonyl]-1-azetidinyl]-2-(trifluoromethyl)-4-pyrimidinyl]-4-piperidinyl]-2-methoxy- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 815.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 124.2±3.0 kJ/mol
Flash Point: 446.8±34.3 °C
Index of Refraction: 1.635
Molar Refractivity: 152.3±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 1.81
ACD/LogD (pH 5.5): 1.77
ACD/BCF (pH 5.5): 3.88
ACD/KOC (pH 5.5): 21.75
ACD/LogD (pH 7.4): 1.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.55
Polar Surface Area: 132 Å2
Polarizability: 60.4±0.5 10-24cm3
Surface Tension: 70.6±5.0 dyne/cm
Molar Volume: 425.4±5.0 cm3

Click to predict properties on the Chemicalize site


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