3-(4-(4-Fluorophenyl)piperazin-1-yl)-1-(m-tolyl)pyrrolidine-2,5-dione , CAS No.296797-95-0

CAS: 296797-95-0 Cat. No.: F1263187 Molecular Weight: 367.4

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1=CC(=CC=C1)N2C(=O)CC(C2=O)N3CCN(CC3)C4=CC=C(C=C4)F
• IUPAC Name: 3-[4-(4-fluorophenyl)piperazin-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione
• InChIKey: PENMHUWVYYPVJV-UHFFFAOYSA-N
• INCHI: 1S/C21H22FN3O2/c1-15-3-2-4-18(13-15)25-20(26)14-19(21(25)27)24-11-9-23(10-12-24)17-7-5-16(22)6-8-17/h2-8,13,19H,9-12,14H2,1H3
• Molecular Weight: 367.4

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 Phenylpyrrolidines Alpha amino acids and derivatives Aniline and substituted anilines Dialkylarylamines Toluenes Fluorobenzenes N-alkylpiperazines N-substituted carboxylic acid imides Aryl fluorides Pyrrolidine-2-ones Pyrroles Dicarboximides Lactams Trialkylamines Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides Organofluorides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - 1-phenylpyrrolidine - Alpha-amino acid or derivatives - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Fluorobenzene - N-alkylpiperazine - Halobenzene - Toluene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Carboxylic acid imide, n-substituted - 2-pyrrolidone - Pyrrolidone - Carboxylic acid imide - Dicarboximide - Pyrrolidine - Pyrrole - Amino acid or derivatives - Tertiary amine - Lactam - Tertiary aliphatic amine - Azacycle - Carboxylic acid derivative - Organonitrogen compound - Organic oxygen compound - Amine - Organopnictogen compound - Organohalogen compound - Carbonyl group - Organofluoride - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organic nitrogen 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: 367.400 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 367.17 Da
• Monoisotopic Mass: 367.17 Da
• Topological Polar Surface Area: 43.900 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 556.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1