N-(2-Chloro-5-(trifluoromethyl)phenyl)-2-(4-methylpiperidin-1-yl)acetamide , CAS No.552813-94-2

CAS: 552813-94-2 Cat. No.: N973632 Molecular Weight: 334.760

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1CCN(CC1)CC(=O)NC2=C(C=CC(=C2)C(F)(F)F)Cl
• IUPAC Name: N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-methylpiperidin-1-yl)acetamide
• InChIKey: HCFXEEFZMGPVPC-UHFFFAOYSA-N
• INCHI: 1S/C15H18ClF3N2O/c1-10-4-6-21(7-5-10)9-14(22)20-13-8-11(15(17,18)19)2-3-12(13)16/h2-3,8,10H,4-7,9H2,1H3,(H,20,22)
• Molecular Weight: 334.760

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acid amides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid amides
• Alternative Parents: Trifluoromethylbenzenes Anilides N-arylamides Chlorobenzenes Piperidines Aryl chlorides Trialkylamines Secondary carboxylic acid amides Azacyclic compounds Hydrocarbon derivatives Organic oxides Carbonyl compounds Organochlorides Organofluorides Organopnictogen compounds Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid amide - Trifluoromethylbenzene - Anilide - N-arylamide - Halobenzene - Chlorobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Piperidine - Benzenoid - Carboxamide group - Secondary carboxylic acid amide - Tertiary aliphatic amine - Tertiary amine - Organoheterocyclic compound - Azacycle - Alkyl fluoride - Organofluoride - Organochloride - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen compound - Amine - Organic nitrogen compound - Alkyl halide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.
• 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: 334.760 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 334.106 Da
• Monoisotopic Mass: 334.106 Da
• Topological Polar Surface Area: 32.299 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 383.000
• 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