N-phenyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide , CAS No.333768-47-1

CAS: 333768-47-1 Cat. No.: N988109 Molecular Weight: 349.300

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CN(CCN1C2=CC=CC(=C2)C(F)(F)F)C(=O)NC3=CC=CC=C3
• IUPAC Name: N-phenyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
• InChIKey: MFJDAIPRGRZEBQ-UHFFFAOYSA-N
• INCHI: 1S/C18H18F3N3O/c19-18(20,21)14-5-4-8-16(13-14)23-9-11-24(12-10-23)17(25)22-15-6-2-1-3-7-15/h1-8,13H,9-12H2,(H,22,25)
• Molecular Weight: 349.300

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: N-arylpiperazines Trifluoromethylbenzenes N-phenylureas Piperazine carboxamides Dialkylarylamines Aniline and substituted anilines Ureas Azacyclic compounds Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - N-phenylurea - Trifluoromethylbenzene - Piperazine-1-carboxamide - Tertiary aliphatic/aromatic amine - Aniline or substituted anilines - Dialkylarylamine - Monocyclic benzene moiety - Benzenoid - Carbonic acid derivative - Tertiary amine - Urea - Azacycle - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl fluoride - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Alkyl halide - Amine - 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: 349.300 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 349.14 Da
• Monoisotopic Mass: 349.14 Da
• Topological Polar Surface Area: 35.600 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 443.000
• 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