Trefentanil , CAS No.120656-74-8

CAS: 120656-74-8 Cat. No.: T1338958 PubChem CID: 60728

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Noms et identifiants

• Sourires canoniques: CCC(=O)N(C1=CC=CC=C1F)C2(CCN(CC2)CCN3C(=O)N(N=N3)CC)C4=CC=CC=C4
• IUPAC Name: N-[1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-phenylpiperidin-4-yl]-N-(2-fluorophenyl)propanamide
• InChIKey: RJSCINHYBGMIFT-UHFFFAOYSA-N
• INCHI: 1S/C25H31FN6O2/c1-3-23(33)32(22-13-9-8-12-21(22)26)25(20-10-6-5-7-11-20)14-16-29(17-15-25)18-19-31-24(34)30(4-2)27-28-31/h5-13H,3-4,14-19H2,1-2H3
• Isomères SMILES: CCC(=O)N(C1=CC=CC=C1F)C2(CCN(CC2)CCN3C(=O)N(N=N3)CC)C4=CC=CC=C4
• CAS alternatif: 120656-74-8
• PubChem CID: 60728
• Termes d'entrée MeSH: A 3665;A-3665;trefentanil

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Piperidines
      • Subclass Phenylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Piperidines
• Subclass: Phenylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperidines
• Alternative Parents: Anilides Fluorobenzenes Aralkylamines Aryl fluorides Tetrazoles Tertiary carboxylic acid amides Heteroaromatic compounds Trialkylamines Amino acids and derivatives Azacyclic compounds Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperidine - Anilide - Halobenzene - Fluorobenzene - Aralkylamine - Aryl fluoride - Aryl halide - Benzenoid - Monocyclic benzene moiety - Tetrazole - Tertiary carboxylic acid amide - Azole - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Amino acid or derivatives - Carboxamide group - Carboxylic acid derivative - Azacycle - Amine - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine 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

Propriétés chimiques et physiques

• Poids moléculaire: 466.600 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 466.249 Da
• Monoisotopic Mass: 466.249 Da
• Topological Polar Surface Area: 71.800 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 735.000
• 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

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