ChemSpider 2D Image | aprepitant | C23H21F7N4O3


  • Molecular FormulaC23H21F7N4O3
  • Average mass534.427 Da
  • Monoisotopic mass534.150208 Da
  • ChemSpider ID5293568
  • defined stereocentres - 3 of 3 defined stereocentres

More details:

Featured data source

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

170729-80-3 [RN]
3H-1,2,4-Triazol-3-one, 5-(((2R,3S)-2-((1R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)-4-morpholinyl)methyl)-1,2-dihydro-
3H-1,2,4-Triazol-3-one, 5-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-morpholinyl]methyl]-1,2-dihydro
3H-1,2,4-triazol-3-one, 5-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-morpholinyl]methyl]-1,2-dihydro-
3H-1,2,4-Triazol-3-one, 5-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-morpholinyl]methyl]-2,4-dihydro- [ACD/Index Name]
5-{[(2R,3S)-2-{(1R)-1-[3,5-Bis(trifluormethyl)phenyl]ethoxy}-3-(4-fluorphenyl)-4-morpholinyl]methyl}-1,2-dihydro-3H-1,2,4-triazol-3-on [German] [ACD/IUPAC Name]

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

L-754030 [DBID]
MK 869 [DBID]
MK-0869 [DBID]
D02968 [DBID]
L 754030 [DBID]
MK-0517 [DBID]
MK-869 [DBID]
ONO-7436 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 1486
      A04AD12 Wikidata Q621834
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1486
      no pictogram Axon Medchem 1486
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1486
      Warning Axon Medchem 1486
    • Chemical Class:

      A morpholine-based antiemetic, which is or the prevention of acute and delayed nausea and vomiting associated with initial and repeat courses of highly emetogenic cancer chemotherapy. Aprepitant is a selective high-affinity antagonist of human substance P/neurokinin 1 (NK1) receptors. ChEBI CHEBI:499361
    • Bio Activity:

      Aprepitant is an antiemetic chemical compound that belongs to a class of drugs called substance P antagonists (SPA). MedChem Express HY-10052
      Aprepitant is an antiemetic chemical compound that belongs to a class of drugs called substance P antagonists (SPA). It mediates its effect by blocking the neurokinin 1 (NK1) receptor. ;IC50 value:;Target: NK1 receptorAprepitant is used for prevention of acute and delayed chemotherapy-induced nausea and vomiting (CINV) and for prevention of postoperative nausea and vomiting.Aprepitant is is useful for treatment of nausea MedChem Express HY-10052
      GPCR/G protein MedChem Express HY-10052
      GPCR/G protein; Neuronal Signaling; MedChem Express HY-10052
      Neurokinin Receptor MedChem Express HY-10052

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.564
Molar Refractivity: 115.1±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 4.23
ACD/LogD (pH 5.5): 3.84
ACD/BCF (pH 5.5): 484.38
ACD/KOC (pH 5.5): 2891.46
ACD/LogD (pH 7.4): 3.70
ACD/BCF (pH 7.4): 349.63
ACD/KOC (pH 7.4): 2087.09
Polar Surface Area: 75 Å2
Polarizability: 45.6±0.5 10-24cm3
Surface Tension: 39.1±7.0 dyne/cm
Molar Volume: 353.6±7.0 cm3

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