1-(3,4-Difluorobenzyl)-2-oxo-6-(trifluoromethyl)-1,2-dihydro-3-pyridinecarboxamide , CAS No.338977-73-4

CAS: 338977-73-4 Cat. No.: D935077 Molecular Weight: 332.23 PubChem CID: 3844681

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1CN2C(=CC=C(C2=O)C(=O)N)C(F)(F)F)F)F
• IUPAC Name: 1-[(3,4-difluorophenyl)methyl]-2-oxo-6-(trifluoromethyl)pyridine-3-carboxamide
• InChIKey: BSKQINHQGJVHII-UHFFFAOYSA-N
• INCHI: 1S/C14H9F5N2O2/c15-9-3-1-7(5-10(9)16)6-21-11(14(17,18)19)4-2-8(12(20)22)13(21)23/h1-5H,6H2,(H2,20,22)
• Isomeric SMILES: C1=CC(=C(C=C1CN2C(=CC=C(C2=O)C(=O)N)C(F)(F)F)F)F
• PubChem CID: 3844681
• Molecular Weight: 332.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Pyridinecarboxylic acids and derivatives
        • Level5 Pyridinecarboxamides
          • Level6 Nicotinamides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Pyridinecarboxamides
• Direct Parent: Nicotinamides
• Alternative Parents: Pyridinones Fluorobenzenes Dihydropyridines Aryl fluorides Vinylogous amides Heteroaromatic compounds Primary carboxylic acid amides Lactams Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nicotinamide - Dihydropyridine - Pyridinone - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Hydropyridine - Heteroaromatic compound - Vinylogous amide - Carboxamide group - Primary carboxylic acid amide - Lactam - Carboxylic acid derivative - Azacycle - Organonitrogen compound - Organooxygen compound - Alkyl halide - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organofluoride - Organohalogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nicotinamides. These are heterocyclic aromatic compounds containing a pyridine ring substituted at position 3 by a carboxamide group.
• 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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 332.220 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 332.058 Da
• Monoisotopic Mass: 332.058 Da
• Topological Polar Surface Area: 63.400 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 570.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1