Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43327
Common Name:	Leflunomide
Systematic Name:	5-methyl-N-[4-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide
RefMet Name:	Leflunomide
Synonyms:	[PubChem Synonyms]
Exact Mass:	270.0616 (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:	C12H9F3N2O2
InChIKey:	VHOGYURTWQBHIL-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Benzene and substituted derivatives
ClassyFire subclass:	Anilides
ClassyFire direct parent:	Aromatic anilides
Massbank MS spectra:	View MS spectra
SMILES:	Cc1c(cno1)C(=O)Nc1ccc(cc1)C(F)(F)F
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	3899
CHEBI ID:	6402
HMDB ID:	HMDB0015229
KEGG ID:	C07905
Chemspider ID:	3762
EPA CompTox DB:	DTXCID103201
Plant Metabolite Hub(Pmhub):	MS000019696

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.