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

N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4,4,4-trifluorobutanamide

ChemBase ID: 450165
Molecular Formular: C20H24F3N3O
Molecular Mass: 379.4192696
Monoisotopic Mass: 379.18714706
SMILES and InChIs

SMILES:
n1(c2c(C(NC(=O)CCC(F)(F)F)CC(C2)(C)C)cn1)c1c(C)cccc1
Canonical SMILES:
O=C(NC1CC(C)(C)Cc2c1cnn2c1ccccc1C)CCC(F)(F)F
InChI:
InChI=1S/C20H24F3N3O/c1-13-6-4-5-7-16(13)26-17-11-19(2,3)10-15(14(17)12-24-26)25-18(27)8-9-20(21,22)23/h4-7,12,15H,8-11H2,1-3H3,(H,25,27)
InChIKey:
MABOLLKSUVXJBC-UHFFFAOYSA-N

Cite this record

CBID:450165 http://www.chembase.cn/molecule-450165.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4,4,4-trifluorobutanamide
IUPAC Traditional name
N-[6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-4,4,4-trifluorobutanamide
Synonyms
N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4,4,4-trifluorobutanamide

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 30685431 external link Add to cart
Data Source Data ID Price
ChemBridge
30685431 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 13.070293  H Acceptors
H Donor LogD (pH = 5.5) 4.192244 
LogD (pH = 7.4) 4.192318  Log P 4.1923194 
Molar Refractivity 98.6263 cm3 Polarizability 37.147327 Å3
Polar Surface Area 46.92 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.75  LOG S -6.53 
Polar Surface Area 46.92 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