N-(Piperidin-4-yl)-4'-(trifluoromethyl)-biphenyl-2-carboxamide , CAS No.182439-41-4

CAS: 182439-41-4 Cat. No.: N1061854 Molecular Weight: 348.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CNCCC1NC(=O)C2=CC=CC=C2C3=CC=C(C=C3)C(F)(F)F
• IUPAC Name: N-piperidin-4-yl-2-[4-(trifluoromethyl)phenyl]benzamide
• InChIKey: AQANXBKFOZBCIY-UHFFFAOYSA-N
• INCHI: 1S/C19H19F3N2O/c20-19(21,22)14-7-5-13(6-8-14)16-3-1-2-4-17(16)18(25)24-15-9-11-23-12-10-15/h1-8,15,23H,9-12H2,(H,24,25)
• Molecular Weight: 348.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenyls and derivatives
• Alternative Parents: Trifluoromethylbenzenes Benzamides Benzoyl derivatives Piperidines Secondary carboxylic acid amides Amino acids and derivatives Dialkylamines Azacyclic compounds Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Biphenyl - Trifluoromethylbenzene - Benzamide - Benzoic acid or derivatives - Benzoyl - Piperidine - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Secondary aliphatic amine - Secondary amine - Organic nitrogen compound - Amine - Alkyl halide - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
• 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: 348.400 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 348.145 Da
• Monoisotopic Mass: 348.145 Da
• Topological Polar Surface Area: 41.100 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 440.000
• 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