ChemSpider 2D Image | Netupitant | C30H32F6N4O

Netupitant

  • Molecular FormulaC30H32F6N4O
  • Average mass578.592 Da
  • Monoisotopic mass578.248047 Da
  • ChemSpider ID4953629

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2-(3,5-bis(trifluoromethyl)phenyl)-N,2-dimethyl-N-(6-(4-methylpiperazin-1-yl)-4-(o-tolyl)pyridin-3-yl)propanamide
2-[3,5-Bis(trifluormethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(4-methyl-1-piperazinyl)-3-pyridinyl]propanamid [German] [ACD/IUPAC Name]
2-[3,5-Bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(4-methyl-1-piperazinyl)-3-pyridinyl]propanamide [ACD/IUPAC Name]
2-[3,5-Bis(trifluorométhyl)phényl]-N,2-diméthyl-N-[4-(2-méthylphényl)-6-(4-méthyl-1-pipérazinyl)-3-pyridinyl]propanamide [French] [ACD/IUPAC Name]
2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)pyridin-3-yl]propanamide
290297-26-6 [RN]
7732P08TIR
Benzeneacetamide, N,α,α-trimethyl-N-(4-(2-methylphenyl)-6-(4-methyl-1-piperazinyl)-3-pyridinyl)-3,5-bis(trifluoromethyl)-
Benzeneacetamide, N,α,α-trimethyl-N-[4-(2-methylphenyl)-6-(4-methyl-1-piperazinyl)-3-pyridinyl]-3,5-bis(trifluoromethyl)- [ACD/Index Name]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 2499
      H303;H313;H317;H333;H334;H335;H383 Axon Medchem 2499
      no pictogram Axon Medchem 2499
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P350 Axon Medchem 2499
      Warning Axon Medchem 2499
    • Chemical Class:

      A monocarboxylic acid amide obtained by formal condensation of the carboxy group of 2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoic acid with the secondary amino group of <element>N</element>-met hyl-4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)pyridin-3-amine; an antiemetic used in combination with palonosetron hydrochloride (under the trade name Akynzeo) to treat nausea and vomiting in patie nts undergoing cancer chemotherapy. ChEBI CHEBI:85155
    • Bio Activity:

      GPCR/G protein MedChem Express HY-16346
      GPCR/G protein; Neuronal Signaling; MedChem Express HY-16346
      Netupitant (CID-6451149) is a highly potent and selective, orally active neurokinin-1 receptor antagonist with Ki of 0.95 nM.; IC50 value: 0.95 nM (Ki) [1]; Target: NK1 receptor; in vitro: Netupitant also dose-dependently inhibited the SP response as expected from an NK1 receptor antagonist. MedChem Express HY-16346
      Netupitant (CID-6451149) is a highly potent and selective, orally active neurokinin-1 receptor antagonist with Ki of 0.95 nM.;IC50 value: 0.95 nM (Ki) [1];Target: NK1 receptor;In vitro: Netupitant also dose-dependently inhibited the SP response as expected from an NK1 receptor antagonist. Importantly, when both palonosetron and netupitant were present, they exhibited an enhanced inhibition of the SP response compared to either of the two antagonists alone [2].;In vivo: In mice the intrathecal injection of SP elicited the typical scratching, biting and licking response that was dose-dependently inhibited by Netupitant given intraperitoneally in the 1-10mg/kg dose range. In gerbils, foot tapping behavior evoked by the intracerebroventricular injection of a NK(1) agonist was dose-dependently counteracted by Netupitant given intraperitoneally (ID(50) 1.5mg/kg) or orally (ID(50) 0.5mg/kg) [3]. MedChem Express HY-16346
      Netupitant(CID-6451149) is a highly potent and selective, orally active neurokinin-1 receptor antagonist with Ki of 0.95 nM. MedChem Express
      Neurokinin Receptor MedChem Express HY-16346

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 597.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.0±3.0 kJ/mol
Flash Point: 315.1±30.1 °C
Index of Refraction: 1.540
Molar Refractivity: 144.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 6.39
ACD/LogD (pH 5.5): 3.60
ACD/BCF (pH 5.5): 73.07
ACD/KOC (pH 5.5): 129.33
ACD/LogD (pH 7.4): 5.71
ACD/BCF (pH 7.4): 9308.74
ACD/KOC (pH 7.4): 16475.51
Polar Surface Area: 40 Å2
Polarizability: 57.3±0.5 10-24cm3
Surface Tension: 39.8±3.0 dyne/cm
Molar Volume: 460.8±3.0 cm3

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