4-hydroxy-N-(pyridin-2-yl)-8-(trifluoromethyl)quinoline-3-carboxamide , CAS No.59197-87-4

CAS: 59197-87-4 Cat. No.: H930241 Molecular Weight: 333.260

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=NC(=C1)NC(=O)C2=CNC3=C(C2=O)C=CC=C3C(F)(F)F
• IUPAC Name: 4-oxo-N-pyridin-2-yl-8-(trifluoromethyl)-1H-quinoline-3-carboxamide
• InChIKey: YZFUAAJMHYXNRX-UHFFFAOYSA-N
• INCHI: 1S/C16H10F3N3O2/c17-16(18,19)11-5-3-4-9-13(11)21-8-10(14(9)23)15(24)22-12-6-1-2-7-20-12/h1-8H,(H,21,23)(H,20,22,24)
• Molecular Weight: 333.260

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives
      • Subclass Quinoline carboxamides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Quinoline carboxamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinoline-3-carboxamides
• Alternative Parents: Hydroquinolones Hydroquinolines Pyridinecarboxylic acids and derivatives Imidolactams Benzenoids Vinylogous amides Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoline-3-carboxamide - Dihydroquinolone - Dihydroquinoline - Pyridine carboxylic acid or derivatives - Imidolactam - Benzenoid - Pyridine - Heteroaromatic compound - Vinylogous amide - Carboxamide group - Secondary carboxylic acid amide - Azacycle - Carboxylic acid derivative - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl fluoride - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quinoline-3-carboxamides. These are quinolines in which the quinoline ring system is substituted by one carboxamide group at the 3-position.
• 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: 333.260 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 333.073 Da
• Monoisotopic Mass: 333.073 Da
• Topological Polar Surface Area: 71.100 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 547.000
• 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