ChemSpider 2D Image | (3,3-Difluoro-1-pyrrolidinyl){(2S,4R)-4-[4-(2-pyrimidinyl)-1-piperazinyl]-2-pyrrolidinyl}methanone | C17H24F2N6O

(3,3-Difluoro-1-pyrrolidinyl){(2S,4R)-4-[4-(2-pyrimidinyl)-1-piperazinyl]-2-pyrrolidinyl}methanone

  • Molecular FormulaC17H24F2N6O
  • Average mass366.409 Da
  • Monoisotopic mass366.197968 Da
  • ChemSpider ID23337219

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3,3-Difluor-1-pyrrolidinyl){(2S,4R)-4-[4-(2-pyrimidinyl)-1-piperazinyl]-2-pyrrolidinyl}methanon [German] [ACD/IUPAC Name]
(3,3-Difluoro-1-pyrrolidinyl){(2S,4R)-4-[4-(2-pyrimidinyl)-1-piperazinyl]-2-pyrrolidinyl}methanone [ACD/IUPAC Name]
(3,3-Difluoro-1-pyrrolidinyl){(2S,4R)-4-[4-(2-pyrimidinyl)-1-pipérazinyl]-2-pyrrolidinyl}méthanone [French] [ACD/IUPAC Name]
Methanone, (3,3-difluoro-1-pyrrolidinyl)[(2S,4R)-4-[4-(2-pyrimidinyl)-1-piperazinyl]-2-pyrrolidinyl]- [ACD/Index Name]
(3,3-difluoropyrrolidin-1-yl){(2S,4R)-4-[4-(pyrimidin-2-yl)piperazin-1-yl]pyrrolidin-2-yl}methanone
CHEMBL472995
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL472995/
trans-(3,3-difluoropyrrolidin-1-yl)((2S,4R)-4-(4-(pyrimidin-2-yl)piperazin-1-yl)pyrrolidin-2-yl)methanone

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

Density: 1.4±0.1 g/cm3
Boiling Point: 562.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.5±3.0 kJ/mol
Flash Point: 293.9±32.9 °C
Index of Refraction: 1.603
Molar Refractivity: 92.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.02
ACD/LogD (pH 5.5): -2.67
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.44
Polar Surface Area: 65 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 61.5±5.0 dyne/cm
Molar Volume: 267.8±5.0 cm3

Click to predict properties on the Chemicalize site


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