Home > Compound List > Compound details
 molecular structure
click picture or here to close

1-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}urea

ChemBase ID: 340176
Molecular Formular: C14H13F5N4O3
Molecular Mass: 380.270036
Monoisotopic Mass: 380.0907814
SMILES and InChIs

SMILES:
c1(C(F)(F)F)c(cc(cc1F)NC(=O)NCCc1nc(no1)COC)F
Canonical SMILES:
COCc1noc(n1)CCNC(=O)Nc1cc(F)c(c(c1)F)C(F)(F)F
InChI:
InChI=1S/C14H13F5N4O3/c1-25-6-10-22-11(26-23-10)2-3-20-13(24)21-7-4-8(15)12(9(16)5-7)14(17,18)19/h4-5H,2-3,6H2,1H3,(H2,20,21,24)
InChIKey:
VHZIPDIXYRKJRP-UHFFFAOYSA-N

Cite this record

CBID:340176 http://www.chembase.cn/molecule-340176.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}urea
IUPAC Traditional name
1-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}urea
Synonyms
N-[3,5-difluoro-4-(trifluoromethyl)phenyl]-N'-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}urea

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 13835810 external link Add to cart
Data Source Data ID Price
ChemBridge
13835810 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 12.590189  H Acceptors
H Donor LogD (pH = 5.5) 2.6265464 
LogD (pH = 7.4) 2.6265438  Log P 2.6265466 
Molar Refractivity 81.2338 cm3 Polarizability 28.434696 Å3
Polar Surface Area 89.28 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.88  LOG S -4.43 
Polar Surface Area 89.28 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle