2-(2-(4-Fluorophenyl)-2-Oxo-1-Phenylethyl)-4-Methyl-3-Oxo-N-Phenylpentanamide - ≥98% , CAS No.125971-96-2

CAS: 125971-96-2 Cat. No.: F121954 Molecular Weight: 417.484 EC Number: 425-850-3

GRADE & PURITY ≥98%

Synonyms

4-Fluoro- | UNII-KV1O5ZTN5T | 4-Fluoro-alpha-(2-methyl-1-oxopropyl)- gamma -oxo-N, beta -diphenyl-benzenebutanamide | 2-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxo-N-phenylpentanamide | FT-0618500 | 4-Fluoro-alpha-(2-methyl-1-oxopropyl)-?-oxo-

Storage

Room temperature

Shipped In

Normal

Overview

It is an atorvastatin intermediate, where atorvastatin is a selective, competitive HMG-CoA reductase (HMGCR) inhibitor which has been shown to lower LDL-cholesterol and triglyceride levels.

Specifications

Synonyms

4-Fluoro- | UNII-KV1O5ZTN5T | 4-Fluoro-alpha-(2-methyl-1-oxopropyl)- gamma -oxo-N, beta -diphenyl-benzenebutanamide | 2-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxo-N-phenylpentanamide | FT-0618500 | 4-Fluoro-alpha-(2-methyl-1-oxopropyl)-?-oxo-

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504765076
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504765076
• Canonical Smiles: CC(C)C(=O)C(C(C1=CC=CC=C1)C(=O)C2=CC=C(C=C2)F)C(=O)NC3=CC=CC=C3
• IUPAC Name: 2-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxo-N-phenylpentanamide
• InChIKey: SNPBHOICIJUUFB-UHFFFAOYSA-N
• INCHI: 1S/C26H24FNO3/c1-17(2)24(29)23(26(31)28-21-11-7-4-8-12-21)22(18-9-5-3-6-10-18)25(30)19-13-15-20(27)16-14-19/h3-17,22-23H,1-2H3,(H,28,31)
• Isomeric SMILES: CC(C)C(=O)C(C(C1=CC=CC=C1)C(=O)C2=CC=C(C=C2)F)C(=O)NC3=CC=CC=C3
• Molecular Weight: 417.484
• Reaxy-Rn: 5359281
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5359281&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Stilbenes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Stilbenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Stilbenes
• Alternative Parents: Alkyl-phenylketones Butyrophenones Anilides N-arylamides Benzoyl derivatives Aryl alkyl ketones Fluorobenzenes Fatty amides Aryl fluorides 1,3-dicarbonyl compounds Secondary carboxylic acid amides Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Stilbene - Alkyl-phenylketone - Butyrophenone - Anilide - Phenylketone - N-arylamide - Aryl ketone - Aryl alkyl ketone - Benzoyl - Halobenzene - Fluorobenzene - Benzenoid - 1,3-dicarbonyl compound - Aryl halide - Aryl fluoride - Fatty acyl - Monocyclic benzene moiety - Fatty amide - Ketone - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Organofluoride - Organonitrogen compound - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
• 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: 417.500 g/mol
• XLogP3: 5.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 417.174 Da
• Monoisotopic Mass: 417.174 Da
• Topological Polar Surface Area: 63.200 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 614.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1