N-(1,3-benzodioxol-5-yl)-4-[3-(trifluoromethyl)phenyl]tetrahydro-1(2H)-pyrazinecarboxamide , CAS No.701924-07-4

CAS: 701924-07-4 Cat. No.: N1018233 Molecular Weight: 393.36 PubChem CID: 1295821

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CN(CCN1C2=CC=CC(=C2)C(F)(F)F)C(=O)NC3=CC4=C(C=C3)OCO4
• IUPAC Name: N-(1,3-benzodioxol-5-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
• InChIKey: ZHIUKWZAAPLXDB-UHFFFAOYSA-N
• INCHI: 1S/C19H18F3N3O3/c20-19(21,22)13-2-1-3-15(10-13)24-6-8-25(9-7-24)18(26)23-14-4-5-16-17(11-14)28-12-27-16/h1-5,10-11H,6-9,12H2,(H,23,26)
• Isomeric SMILES: C1CN(CCN1C2=CC=CC(=C2)C(F)(F)F)C(=O)NC3=CC4=C(C=C3)OCO4
• PubChem CID: 1295821
• Molecular Weight: 393.36

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 Benzodioxoles Piperazine carboxamides Dialkylarylamines Aniline and substituted anilines Ureas Acetals Azacyclic compounds Oxacyclic compounds Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Trifluoromethylbenzene - Benzodioxole - Piperazine-1-carboxamide - Tertiary aliphatic/aromatic amine - Aniline or substituted anilines - Dialkylarylamine - Monocyclic benzene moiety - Benzenoid - Carbonic acid derivative - Tertiary amine - Urea - Acetal - Oxacycle - Azacycle - Organic oxide - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Alkyl fluoride - Alkyl halide - Aromatic heteropolycyclic 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: 393.400 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 393.13 Da
• Monoisotopic Mass: 393.13 Da
• Topological Polar Surface Area: 54.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 554.000
• 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