[4-(2-fluorophenyl)piperazino][4-(2-methylbenzoyl)-1H-pyrrol-2-yl]methanone , CAS No.439120-85-1

CAS: 439120-85-1 Cat. No.: F934313 Molecular Weight: 391.45 PubChem CID: 1489210

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC=CC=C1C(=O)C2=CNC(=C2)C(=O)N3CCN(CC3)C4=CC=CC=C4F
• IUPAC Name: [5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1H-pyrrol-3-yl]-(2-methylphenyl)methanone
• InChIKey: VVSMPQDQMVKJRQ-UHFFFAOYSA-N
• INCHI: 1S/C23H22FN3O2/c1-16-6-2-3-7-18(16)22(28)17-14-20(25-15-17)23(29)27-12-10-26(11-13-27)21-9-5-4-8-19(21)24/h2-9,14-15,25H,10-13H2,1H3
• Isomeric SMILES: CC1=CC=CC=C1C(=O)C2=CNC(=C2)C(=O)N3CCN(CC3)C4=CC=CC=C4F
• PubChem CID: 1489210
• Molecular Weight: 391.45

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Aryl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Aryl-phenylketones
• Alternative Parents: N-arylpiperazines Phenylpiperazines 2-heteroaryl carboxamides Aniline and substituted anilines Benzoyl derivatives Dialkylarylamines Pyrrole carboxamides Fluorobenzenes Toluenes Aryl fluorides Substituted pyrroles Vinylogous amides Heteroaromatic compounds Tertiary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl-phenylketone - N-arylpiperazine - Phenylpiperazine - Pyrrole-2-carboxylic acid or derivatives - Tertiary aliphatic/aromatic amine - Pyrrole-2-carboxamide - 2-heteroaryl carboxamide - Dialkylarylamine - Aniline or substituted anilines - Benzoyl - Halobenzene - Toluene - Fluorobenzene - Aryl fluoride - Benzenoid - Piperazine - 1,4-diazinane - Substituted pyrrole - Aryl halide - Monocyclic benzene moiety - Heteroaromatic compound - Vinylogous amide - Tertiary carboxylic acid amide - Pyrrole - Carboxamide group - Amino acid or derivatives - Tertiary amine - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Organonitrogen compound - Organofluoride - Organohalogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and 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: 391.400 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 391.17 Da
• Monoisotopic Mass: 391.17 Da
• Topological Polar Surface Area: 56.400 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 593.000
• 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