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65566-62-3 molecular structure
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2-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}ethyl 2-{[7-(trifluoromethyl)quinolin-4-yl]amino}benzoate

ChemBase ID: 1227
Molecular Formular: C30H26F6N4O2
Molecular Mass: 588.5434592
Monoisotopic Mass: 588.19599541
SMILES and InChIs

SMILES:
FC(F)(F)c1cc(N2CCN(CC2)CCOC(=O)c2c(Nc3c4c(ncc3)cc(cc4)C(F)(F)F)cccc2)ccc1
Canonical SMILES:
O=C(c1ccccc1Nc1ccnc2c1ccc(c2)C(F)(F)F)OCCN1CCN(CC1)c1cccc(c1)C(F)(F)F
InChI:
InChI=1S/C30H26F6N4O2/c31-29(32,33)20-4-3-5-22(18-20)40-14-12-39(13-15-40)16-17-42-28(41)24-6-1-2-7-25(24)38-26-10-11-37-27-19-21(30(34,35)36)8-9-23(26)27/h1-11,18-19H,12-17H2,(H,37,38)
InChIKey:
NWGGKKGAFZIVBJ-UHFFFAOYSA-N

Cite this record

CBID:1227 http://www.chembase.cn/molecule-1227.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}ethyl 2-{[7-(trifluoromethyl)quinolin-4-yl]amino}benzoate
IUPAC Traditional name
@antrafenine
antrafenine
Synonyms
1,2-Dihydro-1-methyl5-methyl-d3-2-phenyl-3H-pyrazol-3-one
2-Trideuteromethyl-3-methyl-1-phenyl-3-pyrazolin-5-one
Analgesine-d3
Anodynine-d3
Sedatine-d3
Antipyrine-d3
Antrafenine
CAS Number
65566-62-3
55300-30-6
PubChem SID
46507354
160964687
PubChem CID
68723
CHEMBL
345524
Chemspider ID
61973
DrugBank ID
DB01419
Unique Ingredient Identifier
21FS93Y6OE
Wikipedia Title
Antrafenine

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
TRC
A697502 external link Add to cart Please log in.

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 16.689034  H Acceptors
H Donor LogD (pH = 5.5) 6.090569 
LogD (pH = 7.4) 8.219306  Log P 8.386885 
Molar Refractivity 147.0059 cm3 Polarizability 54.86143 Å3
Polar Surface Area 57.7 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five false 
Log P 6.3  LOG S -5.32 
Solubility (Water) 2.84e-03 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Apperance
Off-White to Light Pink Solid expand Show data source
Melting Point
102-104°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Admin Routes
Oral expand Show data source
Excretion
Renal expand Show data source
Metabolism
Hepatic expand Show data source
Legal Status
Rx-only expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

DrugBank DrugBank Wikipedia Wikipedia TRC TRC
DrugBank - DB01419 external link
Item Information
Drug Groups approved
Description Antrafenine is a piperazine derivative drug that acts as an analgesic and anti-inflammatory drug with similar efficacy to naproxen. It is not widely used as it has largely been replaced by newer drugs.
Indication Antrafenine is used as an anti-inflammatory and analgesic agent for the relief of mild to moderate pain.
Pharmacology Its mode of action is not fully understood; however, its ability to inhibit prostaglandin synthesis may be involved in the anti-inflammatory effect.
External Links
Wikipedia

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Vessel, E.S., et al.: Clin. Pharm. Ther., 26, 275 (1979)
  • • Farrell, G.C., et al.: Br. J. Clin. Pharmacol., 18, 559 (1979)
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PATENTS

PATENTS

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INTERNET

INTERNET

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