Home > Compound List > Compound details
148146-51-4 molecular structure
click picture or here to close

3-(4-fluorobenzoyl)-2-(2-methylpropanoyl)-N,3-diphenyloxirane-2-carboxamide

ChemBase ID: 160882
Molecular Formular: C26H22FNO4
Molecular Mass: 431.4555832
Monoisotopic Mass: 431.15328641
SMILES and InChIs

SMILES:
C1(C(=O)Nc2ccccc2)(C(O1)(C(=O)c1ccc(cc1)F)c1ccccc1)C(=O)C(C)C
Canonical SMILES:
Fc1ccc(cc1)C(=O)C1(OC1(C(=O)Nc1ccccc1)C(=O)C(C)C)c1ccccc1
InChI:
InChI=1S/C26H22FNO4/c1-17(2)22(29)26(24(31)28-21-11-7-4-8-12-21)25(32-26,19-9-5-3-6-10-19)23(30)18-13-15-20(27)16-14-18/h3-17H,1-2H3,(H,28,31)
InChIKey:
AAEQXEDPVFIFDK-UHFFFAOYSA-N

Cite this record

CBID:160882 http://www.chembase.cn/molecule-160882.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-fluorobenzoyl)-2-(2-methylpropanoyl)-N,3-diphenyloxirane-2-carboxamide
IUPAC Traditional name
3-(4-fluorobenzoyl)-2-(2-methylpropanoyl)-N,3-diphenyloxirane-2-carboxamide
Synonyms
3-(4-Fluorobenzoyl)-2-(2-methyl-1-oxopropyl)-N,3-diphenyloxiranecarboxamide
Atorvastatin Epoxydione Impurity
CAS Number
148146-51-4
PubChem SID
162255017
PubChem CID
11976726

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A791855 external link Add to cart
PubChem 11976726 external link
Data Source Data ID Price
TRC
A791855 external link Add to cart Please log in.
Data Source Data ID
PubChem 11976726 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.372099  H Acceptors
H Donor LogD (pH = 5.5) 5.8960447 
LogD (pH = 7.4) 5.8960404  Log P 5.8960447 
Molar Refractivity 118.5434 cm3 Polarizability 45.185787 Å3
Polar Surface Area 75.77 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A791855 external link
Atorvastatin (A791750) impurity. An oxidative degradation products of Atorvastatin.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Roth, B., et al.: J. Med. Chem., 34, 357 (1991)
  • • Lea, A., et al.: Drugs, 53, 828 (1991)
  • • Black, A., et al.: Drug Metab. Dispos., 27, 916 (1991)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle