3-(2,6-Dichlorophenyl)-5-methylisoxazol-4-YL 4-(2-fluorophenyl)piperazinyl ketone , CAS No.442564-97-8

CAS: 442564-97-8 Cat. No.: D999896 Molecular Weight: 434.3 PubChem CID: 1320981

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)C(=O)N3CCN(CC3)C4=CC=CC=C4F
• IUPAC Name: [3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
• InChIKey: YKLCDKIRJCRNOF-UHFFFAOYSA-N
• INCHI: 1S/C21H18Cl2FN3O2/c1-13-18(20(25-29-13)19-14(22)5-4-6-15(19)23)21(28)27-11-9-26(10-12-27)17-8-3-2-7-16(17)24/h2-8H,9-12H2,1H3
• Isomeric SMILES: CC1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)C(=O)N3CCN(CC3)C4=CC=CC=C4F
• PubChem CID: 1320981
• Molecular Weight: 434.3

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 Aniline and substituted anilines Dialkylarylamines Dichlorobenzenes Fluorobenzenes Aryl chlorides Aryl fluorides Tertiary carboxylic acid amides Isoxazoles Heteroaromatic compounds Amino acids and derivatives Oxacyclic compounds Azacyclic compounds Hydrocarbon derivatives Organic oxides Organochlorides Organofluorides Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - 1,3-dichlorobenzene - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Halobenzene - Fluorobenzene - Chlorobenzene - Aryl chloride - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Azole - Tertiary carboxylic acid amide - Isoxazole - Tertiary amine - Amino acid or derivatives - Carboxamide group - Oxacycle - Azacycle - Carboxylic acid derivative - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organofluoride - Organochloride - Organohalogen compound - 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: 434.300 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 433.076 Da
• Monoisotopic Mass: 433.076 Da
• Topological Polar Surface Area: 49.600 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 568.000
• 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