Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42988
Common Name:	Aprepitant
Systematic Name:	3-{[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
Synonyms:	[PubChem Synonyms]
Exact Mass:	534.1502 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C23H21F7N4O3
InChIKey:	ATALOFNDEOCMKK-OITMNORJSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Oxazinanes [C0000107]
ClassyFire subclass:	Morpholines [C0000392]
ClassyFire direct parent:	Phenylmorpholines [C0000370]
MoNA MS spectra:	View MS spectra
SMILES:	C[C@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)O[C@@H]1[C@H](c2ccc(cc2)F)N(CCO1)Cc1[nH]c(=O)[nH]n1
Studies:	-

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References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y