4-(4-fluorobenzoyl)-N-(3-morpholinopropyl)-1H-pyrrole-2-carboxamide , CAS No.439111-51-0

CAS: 439111-51-0 Cat. No.: F965845 Molecular Weight: 359.4 PubChem CID: 3753434

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1COCCN1CCCNC(=O)C2=CC(=CN2)C(=O)C3=CC=C(C=C3)F
• IUPAC Name: 4-(4-fluorobenzoyl)-N-(3-morpholin-4-ylpropyl)-1H-pyrrole-2-carboxamide
• InChIKey: VYLPSUIFWRSFDB-UHFFFAOYSA-N
• INCHI: 1S/C19H22FN3O3/c20-16-4-2-14(3-5-16)18(24)15-12-17(22-13-15)19(25)21-6-1-7-23-8-10-26-11-9-23/h2-5,12-13,22H,1,6-11H2,(H,21,25)
• Isomeric SMILES: C1COCCN1CCCNC(=O)C2=CC(=CN2)C(=O)C3=CC=C(C=C3)F
• PubChem CID: 3753434
• Molecular Weight: 359.4

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: 2-heteroaryl carboxamides Benzoyl derivatives Pyrrole carboxamides Fluorobenzenes Aryl fluorides Morpholines Substituted pyrroles Heteroaromatic compounds Vinylogous amides Secondary carboxylic acid amides Amino acids and derivatives Trialkylamines Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl-phenylketone - 2-heteroaryl carboxamide - Pyrrole-2-carboxamide - Pyrrole-2-carboxylic acid or derivatives - Benzoyl - Halobenzene - Fluorobenzene - Morpholine - Aryl fluoride - Oxazinane - Aryl halide - Substituted pyrrole - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Vinylogous amide - Pyrrole - Secondary carboxylic acid amide - Amino acid or derivatives - Tertiary amine - Tertiary aliphatic amine - Carboxamide group - Oxacycle - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Dialkyl ether - Ether - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Amine - Organonitrogen compound - Organofluoride - Organohalogen 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: 359.400 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 359.165 Da
• Monoisotopic Mass: 359.165 Da
• Topological Polar Surface Area: 74.400 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 477.000
• 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