2-[4-(3-chlorophenyl)piperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide , CAS No.303091-54-5

CAS: 303091-54-5 Cat. No.: C960651 Molecular Weight: 397.83 PubChem CID: 1270347

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CN(CCN1CC(=O)NC2=CC=CC(=C2)C(F)(F)F)C3=CC(=CC=C3)Cl
• IUPAC Name: 2-[4-(3-chlorophenyl)piperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
• InChIKey: JGGUNHVONRCEBQ-UHFFFAOYSA-N
• INCHI: 1S/C19H19ClF3N3O/c20-15-4-2-6-17(12-15)26-9-7-25(8-10-26)13-18(27)24-16-5-1-3-14(11-16)19(21,22)23/h1-6,11-12H,7-10,13H2,(H,24,27)
• Isomeric SMILES: C1CN(CCN1CC(=O)NC2=CC=CC(=C2)C(F)(F)F)C3=CC(=CC=C3)Cl
• PubChem CID: 1270347
• Molecular Weight: 397.83

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: Alpha amino acid amides N-arylpiperazines Trifluoromethylbenzenes N-piperazineacetamides Anilides Aniline and substituted anilines N-arylamides Dialkylarylamines N-alkylpiperazines Chlorobenzenes Aryl chlorides Trialkylamines Secondary carboxylic acid amides Azacyclic compounds Carbonyl compounds Alkyl fluorides Organic oxides Organochlorides Organofluorides Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid amide - Phenylpiperazine - N-arylpiperazine - Alpha-amino acid or derivatives - N-piperazineacetamide - Trifluoromethylbenzene - Anilide - Tertiary aliphatic/aromatic amine - N-arylamide - Aniline or substituted anilines - Dialkylarylamine - Halobenzene - Chlorobenzene - N-alkylpiperazine - Aryl halide - Aryl chloride - Monocyclic benzene moiety - Benzenoid - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Carboxamide group - Amino acid or derivatives - Carboxylic acid derivative - Azacycle - Alkyl fluoride - Organohalogen compound - Organochloride - Organofluoride - Organonitrogen compound - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Amine - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl 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: 397.800 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 397.117 Da
• Monoisotopic Mass: 397.117 Da
• Topological Polar Surface Area: 35.600 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 497.000
• 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