ChemSpider 2D Image | (1r,4s)-4-[(Cyclopropyl{4-[5-(trifluoromethyl)-2-pyridinyl]-1-piperazinyl}acetyl)amino]-1-adamantanecarboxylic acid | C26H33F3N4O3

(1r,4s)-4-[(Cyclopropyl{4-[5-(trifluoromethyl)-2-pyridinyl]-1-piperazinyl}acetyl)amino]-1-adamantanecarboxylic acid

  • Molecular FormulaC26H33F3N4O3
  • Average mass506.560 Da
  • Monoisotopic mass506.250488 Da
  • ChemSpider ID23280195

  • defined stereocentres - 2 of 6 defined stereocentres

More details:

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

(1r,4s)-4-[(Cyclopropyl{4-[5-(trifluormethyl)-2-pyridinyl]-1-piperazinyl}acetyl)amino]-1-adamantancarbonsäure [German] [ACD/IUPAC Name]
(1r,4s)-4-[(Cyclopropyl{4-[5-(trifluoromethyl)-2-pyridinyl]-1-piperazinyl}acetyl)amino]-1-adamantanecarboxylic acid [ACD/IUPAC Name]
(1r,4s)-4-[(cyclopropyl{4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}acetyl)amino]tricyclo[3.3.1.13,7]decane-1-carboxylic acid
Acide (1r,4s)-4-[(2-cyclopropyl-2-{4-[5-(trifluorométhyl)-2-pyridinyl]-1-pipérazinyl}acétyl)amino]-1-adamantanecarboxylique [French] [ACD/IUPAC Name]
Tricyclo[3.3.1.13,7]decane-1-carboxylic acid, 4-[[2-cyclopropyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1-piperazinyl]acetyl]amino]- [ACD/Index Name]
4-{2-cyclopropyl-2-[4-(5-trifluoromethyl-pyridin-2-yl)-piperazin-1-yl]-acetylamino}-adamantane-1-carboxylic acid
CHEMBL219712

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

Density: 1.4±0.1 g/cm3
Boiling Point: 692.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.6±3.0 kJ/mol
Flash Point: 372.7±31.5 °C
Index of Refraction: 1.608
Molar Refractivity: 125.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 4.46
ACD/LogD (pH 5.5): 2.50
ACD/BCF (pH 5.5): 21.61
ACD/KOC (pH 5.5): 125.22
ACD/LogD (pH 7.4): 1.23
ACD/BCF (pH 7.4): 1.15
ACD/KOC (pH 7.4): 6.68
Polar Surface Area: 86 Å2
Polarizability: 49.6±0.5 10-24cm3
Surface Tension: 60.4±5.0 dyne/cm
Molar Volume: 361.4±5.0 cm3

Click to predict properties on the Chemicalize site


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