Ahr 5333 , CAS No.60284-71-1

CAS: 60284-71-1 Cat. No.: A1001513 Molecular Weight: 509.600

Storage

Room temperature

Specifications

Storage

Room temperature

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: 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
• Molecular Weight: 509.600

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 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