Metabolomics Structure Database

 
MW REGNO: 57254
Common Name:Torcetrapib
Systematic Name:ethyl (2R,4S)-4-{[3,5-bis(trifluoromethyl)benzyl](methoxycarbonyl)amino}-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1(2H)-carboxylate
Synonyms:(2R,4S)-4-((3,5-bis-trifluoromethylbenzyl)methoxycarbonylamino)-2-ethyl-6-trifluoromethyl-3,4-dihydro-2H-quinoline-1-carboxylic acid ethyl ester [PubChem Synonyms]
Exact Mass:
600.1671 (neutral)    Calculate m/z:
Formula:C26H25F9N2O4
InChIKey:CMSGWTNRGKRWGS-NQIIRXRSSA-N
ClassyFire superclass:Organoheterocyclic compounds [C0000002]
ClassyFire class:Quinolines and derivatives [C0001253]
ClassyFire subclass:Hydroquinolines [C0001715]
ClassyFire direct parent:Hydroquinolines [C0001715]
SMILES:CC[C@@H]1C[C@@H](c2cc(ccc2N1C(=O)OCC)C(F)(F)F)N(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)OC
Studies:-

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Human Pathway links:

REACTOME pathways containing this metabolite

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

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