N-[3-(1H-imidazol-1-yl)propyl]-4-[4-(trifluoromethyl)benzoyl]-1H-pyrrole-2-carboxamide , CAS No.439109-68-9

CAS: 439109-68-9 Cat. No.: N956521 Molecular Weight: 390.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1C(=O)C2=CNC(=C2)C(=O)NCCCN3C=CN=C3)C(F)(F)F
• IUPAC Name: N-(3-imidazol-1-ylpropyl)-4-[4-(trifluoromethyl)benzoyl]-1H-pyrrole-2-carboxamide
• InChIKey: NWEWFRLHSVYANW-UHFFFAOYSA-N
• INCHI: 1S/C19H17F3N4O2/c20-19(21,22)15-4-2-13(3-5-15)17(27)14-10-16(25-11-14)18(28)24-6-1-8-26-9-7-23-12-26/h2-5,7,9-12,25H,1,6,8H2,(H,24,28)
• Molecular Weight: 390.400

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: Trifluoromethylbenzenes Pyrrole carboxamides Benzoyl derivatives 2-heteroaryl carboxamides Substituted pyrroles N-substituted imidazoles Vinylogous amides Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl-phenylketone - Trifluoromethylbenzene - 2-heteroaryl carboxamide - Benzoyl - Pyrrole-2-carboxamide - Pyrrole-2-carboxylic acid or derivatives - N-substituted imidazole - Monocyclic benzene moiety - Substituted pyrrole - Benzenoid - Azole - Heteroaromatic compound - Vinylogous amide - Imidazole - Pyrrole - Carboxamide group - Secondary carboxylic acid amide - Azacycle - Carboxylic acid derivative - Organoheterocyclic compound - Alkyl halide - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organonitrogen compound - Organohalogen compound - Organofluoride - 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: 390.400 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 390.13 Da
• Monoisotopic Mass: 390.13 Da
• Topological Polar Surface Area: 79.800 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 550.000
• 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