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Flecainide-d3 , CAS No.127413-31-4
a deuterated version of the antiarrhythmic,Flecainide
Basic Description
Synonyms
HY-W010950S | AKOS030243259 | DTXSID40675897 | N-(Piperidin-2-ylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide-d3 | N-[(Piperidin-2-yl)methyl]-2,5-bis(2,2,2-trifluoroethoxy)(~2~H_3_)benzamide | Benzamide-2,4,5-d3, N-(2-piperidinylmethyl)-3,6-bis(2,2,2-tr
Storage Temp
Store at 2-8°C
Shipped In
Wet ice
This product requires cold chain shipping. Ground and other economy services are not available.
Product Description
Flecainide-d3 is an anti-arrhythmic labeled Flecainide. Flecainide is an inhibitor of the cardiac ryanodine receptor (RyR-2) and blocker of the Nav1.5 sodium channel with antiarrhythmic properties.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Benzoic acids and derivatives
Intermediate Tree Nodes
Not available
Direct Parent
Benzamides
Alternative Parents
Phenoxy compounds Phenol ethers Benzoyl derivatives Alkyl aryl ethers Piperidines Secondary carboxylic acid amides Amino acids and derivatives Dialkylamines Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Benzamide - Phenoxy compound - Benzoyl - Phenol ether - Alkyl aryl ether - Piperidine - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Azacycle - Organoheterocyclic compound - Secondary amine - Carboxylic acid derivative - Secondary aliphatic amine - Ether - Hydrocarbon derivative - Organohalogen compound - Organofluoride - Organonitrogen compound - Alkyl fluoride - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Amine - Organooxygen compound - Alkyl halide - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring.
External Descriptors
Not available
Data sources
1. 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. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
IUPAC Name
2,4,5-trideuterio-N-(piperidin-2-ylmethyl)-3,6-bis(2,2,2-trifluoroethoxy)benzamide
INCHI
InChI=1S/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26)/i4D,5D,7D
InChIKey
DJBNUMBKLMJRSA-JZLVSFENSA-N
Smiles
C1CCNC(C1)CNC(=O)C2=C(C=CC(=C2)OCC(F)(F)F)OCC(F)(F)F
Isomeric SMILES
[2H]C1=C(C(=C(C(=C1OCC(F)(F)F)[2H])C(=O)NCC2CCCCN2)OCC(F)(F)F)[2H]
Molecular Weight
417.36
Reaxy-Rn
500093
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=500093&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Solubility
Soluble in Methanol
Melt Point(°C)
92-93°C (lit.)
Molecular Weight
417.360 g/mol
XLogP3
3.800
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
10
Rotatable Bond Count
7
Exact Mass
417.157 Da
Monoisotopic Mass
417.157 Da
Topological Polar Surface Area
59.600 Ų
Heavy Atom Count
28
Formal Charge
0
Complexity
500.000
Isotope Atom Count
3
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
1
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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