2-(2-(4-fluorophenyl)-2-oxo-1-phenylethyl)-4-methyl-3-oxo-N-phenylpentanamide - CAS 125971-96-2

Name: 2-(2-(4-fluorophenyl)-2-oxo-1-phenylethyl)-4-methyl-3-oxo-N-phenylpentanamide
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB006285
Product Name:	2-(2-(4-fluorophenyl)-2-oxo-1-phenylethyl)-4-methyl-3-oxo-N-phenylpentanamide
CAS:	125971-96-2
Synonyms:	2-(2-(4-fluorophenyl)-2-oxo-1-phenylethyl)-4-methyl-3-oxo-N-phenylpentanamide; 4-Fluoro-α-(2-methyl-1-oxopropyl)-γ-oxo-N,β-diphenyl-benzenebutanamide

Technical Data

IUPAC Name:	2-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxo-N-phenylpentanamide
Description:	2-(2-(4-fluorophenyl)-2-oxo-1-phenylethyl)-4-methyl-3-oxo-N-phenylpentanamide is the impuritiy of Atorvastatin, a selective, competitive HMG-CoA reductase inhibitor.
Molecular Weight:	417.47
Molecular Formula:	C26H24FNO3
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
InChI:	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)
InChI Key:	SNPBHOICIJUUFB-UHFFFAOYSA-N
Boiling Point:	631.4±55.0 °C at 760 mmHg
Melting Point:	196-198°C
Flash Point:	335.645°C
Density:	1.2±0.1 g/cm3
Solubility:	Soluble in Chloroform, DMSO, Ethyl Acetate
Appearance:	White to Off-white Solid
Storage:	Store at -20°C
MDL:	MFCD04117986
LogP:	5.34520
Refractive Index:	1.599

Publication Number	Title	Priority Date
CN-111909048-A	Method for synthesizing atorvastatin calcium intermediate by multi-component one-pot method	20200907
CN-111909048-B	Method for synthesizing atorvastatin calcium intermediate by multi-component one-pot method	20200907
CN-110372677-B	Method for preparing atorvastatin key intermediate L1 by solvent-free method	20190725
WO-2020016903-A1	An improved and commercially viable process for preparation of pyrrole derivatives with improved impurity profile & minimisation of unit operations.	20180718
CN-105693587-A	Production technology of atorvastatin calcium	20160115

PMID	Publication Date	Title	Journal
21754151	20110401	4,5-Bis(4-fluoro-phen-yl)-5-hy-droxy-3-(2-methyl-propano-yl)-1-phenyl-pyrrolidin-2-one	Acta crystallographica. Section E, Structure reports online
20300496	20091117	An expedient and new synthesis of pyrrolo[1,2-b]pyridazine derivatives	Beilstein journal of organic chemistry

Complexity:	614
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	417.17402179
Formal Charge:	0
Heavy Atom Count:	31
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	417.17402179
Rotatable Bond Count:	8
Topological Polar Surface Area:	63.2
Undefined Atom Stereocenter Count:	2
Undefined Bond Stereocenter Count:	0
XLogP3:	5.7