Jnj-37822681 , CAS No.935776-74-2

CAS: 935776-74-2 Cat. No.: J1063643 Molecular Weight: 372.34 PubChem CID: 16058752

Storage

Room temperature

Specifications

Storage

Room temperature

Product Properties

• ALogP: 3.4

Names and Identifiers

• Canonical Smiles: C1CN(CCC1NC2=NN=C(C=C2)C(F)(F)F)CC3=CC(=C(C=C3)F)F
• IUPAC Name: N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-6-(trifluoromethyl)pyridazin-3-amine
• InChIKey: UVUYWJWYRLJHEN-UHFFFAOYSA-N
• INCHI: 1S/C17H17F5N4/c18-13-2-1-11(9-14(13)19)10-26-7-5-12(6-8-26)23-16-4-3-15(24-25-16)17(20,21)22/h1-4,9,12H,5-8,10H2,(H,23,25)
• Isomeric SMILES: C1CN(CCC1NC2=NN=C(C=C2)C(F)(F)F)CC3=CC(=C(C=C3)F)F
• Alternate CAS: 935776-74-2
• PubChem CID: 16058752
• MeSH Entry Terms: JNJ-37822681;N-(1-(3,4-difluorobenzyl)piperidin-4-yl)-6-(trifluoromethyl)pyridazin-3-amine
• Molecular Weight: 372.34

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Benzylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Benzylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-benzylpiperidines
• Alternative Parents: Phenylmethylamines Benzylamines Fluorobenzenes Aralkylamines Aminopyridazines Imidolactams Aryl fluorides Heteroaromatic compounds Trialkylamines Azacyclic compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-benzylpiperidine - Benzylamine - Phenylmethylamine - Aminopyridazine - Fluorobenzene - Halobenzene - Aralkylamine - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Imidolactam - Benzenoid - Pyridazine - Heteroaromatic compound - Tertiary amine - Tertiary aliphatic amine - Azacycle - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Amine - Alkyl halide - Organofluoride - Organonitrogen compound - Alkyl fluoride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-benzylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom.
• 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: 372.340 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 4
• Exact Mass: 372.137 Da
• Monoisotopic Mass: 372.137 Da
• Topological Polar Surface Area: 41.100 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 441.000
• 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