Ahr 5333 , CAS No.60284-71-1

CAS: 60284-71-1 Cat. No.: A1001513 Formula: C₃₀H₃₃F₂NO₄ Peso molecolare: 509.600

Storage

Room temperature

Specifications

Condizioni di conservazione di stoccaggio

Room temperature

Tipo di azione

INHIBITOR

Nomi e identificatori

• Sorrisi canonici: CC(=O)C1=CC(=C(C=C1)OCCCN2CCC(CC2)C(C3=CC=C(C=C3)F)(C4=CC=C(C=C4)F)O)OC
• IUPAC Name: 1-[4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
• InChIKey: QFUKWQQHSSRPQM-UHFFFAOYSA-N
• INCHI: 1S/C30H33F2NO4/c1-21(34)22-4-13-28(29(20-22)36-2)37-19-3-16-33-17-14-25(15-18-33)30(35,23-5-9-26(31)10-6-23)24-7-11-27(32)12-8-24/h4-13,20,25,35H,3,14-19H2,1-2H3
• Peso molecolare: 509.600

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Diphenylmethanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Alkyl-phenylketones Acetophenones Phenoxy compounds Methoxybenzenes Anisoles Benzoyl derivatives Aryl alkyl ketones Alkyl aryl ethers Fluorobenzenes Aralkylamines Piperidines Aryl fluorides Tertiary alcohols Trialkylamines Azacyclic compounds Aromatic alcohols Hydrocarbon derivatives Organic oxides Organofluorides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diphenylmethane - Alkyl-phenylketone - Acetophenone - Phenylketone - Anisole - Benzoyl - Phenoxy compound - Phenol ether - Aryl ketone - Aryl alkyl ketone - Methoxybenzene - Aralkylamine - Alkyl aryl ether - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Piperidine - Tertiary alcohol - Tertiary aliphatic amine - Tertiary amine - Ketone - Azacycle - Organoheterocyclic compound - Ether - Organic oxygen compound - Aromatic alcohol - Organic nitrogen compound - Organohalogen compound - Alcohol - Organopnictogen compound - Organofluoride - Organic oxide - Organonitrogen compound - Hydrocarbon derivative - Organooxygen compound - Amine - Aromatic heteromonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• 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

Proprietà chimiche e fisiche

• Peso molecolare: 509.600 g/mol
• XLogP3: 5.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 10
• Exact Mass: 509.238 Da
• Monoisotopic Mass: 509.238 Da
• Topological Polar Surface Area: 59.000 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 678.000
• 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