3-[4-(4-Fluorophenyl)piperazin-1-yl]-1-(2-methoxyphenyl)pyrrolidine-2,5-dione , CAS No.299408-81-4

CAS: 299408-81-4 Cat. No.: F1014277 Molecular Weight: 383.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=CC=CC=C1N2C(=O)CC(C2=O)N3CCN(CC3)C4=CC=C(C=C4)F
• IUPAC Name: 3-[4-(4-fluorophenyl)piperazin-1-yl]-1-(2-methoxyphenyl)pyrrolidine-2,5-dione
• InChIKey: CYQOVTBHGWBDFO-UHFFFAOYSA-N
• INCHI: 1S/C21H22FN3O3/c1-28-19-5-3-2-4-17(19)25-20(26)14-18(21(25)27)24-12-10-23(11-13-24)16-8-6-15(22)7-9-16/h2-9,18H,10-14H2,1H3
• Molecular Weight: 383.400

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 Methoxyanilines Anisoles Dialkylarylamines Methoxybenzenes Phenoxy compounds N-alkylpiperazines Alkyl aryl ethers Fluorobenzenes N-substituted carboxylic acid imides Pyrrolidine-2-ones Aryl fluorides 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 - Methoxyaniline - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Alkyl aryl ether - Fluorobenzene - Halobenzene - N-alkylpiperazine - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Carboxylic acid imide, n-substituted - Benzenoid - Pyrrolidone - 2-pyrrolidone - Pyrrolidine - Pyrrole - Carboxylic acid imide - Dicarboximide - Tertiary amine - Tertiary aliphatic amine - Lactam - Amino acid or derivatives - Ether - Carboxylic acid derivative - Azacycle - Organic oxide - Organofluoride - Organonitrogen compound - Carbonyl group - Amine - Organic oxygen compound - Organopnictogen compound - Organic nitrogen compound - Organooxygen compound - Hydrocarbon derivative - 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: 383.400 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 383.165 Da
• Monoisotopic Mass: 383.165 Da
• Topological Polar Surface Area: 53.100 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 573.000
• 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