Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43411
Common Name:	Flecainide
Systematic Name:	N-(piperidin-2-ylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide
Synonyms:	[PubChem Synonyms]
Exact Mass:	414.1378 (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:	C17H20F6N2O3
InChIKey:	DJBNUMBKLMJRSA-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Benzene and substituted derivatives
ClassyFire subclass:	Benzoic acids and derivatives
ClassyFire direct parent:	Benzamides
Massbank MS spectra:	View MS spectra
SMILES:	C1CCNC(C1)CNC(=O)c1cc(ccc1OCC(F)(F)F)OCC(F)(F)F
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	3356
CHEBI ID:	127588
HMDB ID:	HMDB0015326
KEGG ID:	C07001
Chemspider ID:	3239
EPA CompTox DB:	DTXCID403054
Plant Metabolite Hub(Pmhub):	MS000001578

Calculated physicochemical properties (?):

Heavy Atoms:	28
Rings:	2
Aromatic Rings:	1
Rotatable Bonds:	9
van der Waals Molecular volume:	341.27 Å3 molecule-1
Toplogical Polar Sufrace Area:	59.59 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	3
logP:	5.44
Molar Refractivity:	91.01
Fraction sp3 Carbons:	0.59
sp3 Carbons:	10

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.