Home > Compound List > Compound details
262352-17-0 molecular structure
click picture or here to close

ethyl (2R,4S)-4-({[3,5-bis(trifluoromethyl)phenyl]methyl}(methoxycarbonyl)amino)-2-ethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-1-carboxylate

ChemBase ID: 312734
Molecular Formular: C26H25F9N2O4
Molecular Mass: 600.4733288
Monoisotopic Mass: 600.16706127
SMILES and InChIs

SMILES:
c12c(N([C@@H](C[C@@H]1N(C(=O)OC)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)CC)C(=O)OCC)ccc(c2)C(F)(F)F
Canonical SMILES:
CCOC(=O)N1[C@H](CC)C[C@@H](c2c1ccc(c2)C(F)(F)F)N(C(=O)OC)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
InChI:
InChI=1S/C26H25F9N2O4/c1-4-18-12-21(19-11-15(24(27,28)29)6-7-20(19)37(18)23(39)41-5-2)36(22(38)40-3)13-14-8-16(25(30,31)32)10-17(9-14)26(33,34)35/h6-11,18,21H,4-5,12-13H2,1-3H3/t18-,21+/m1/s1
InChIKey:
CMSGWTNRGKRWGS-NQIIRXRSSA-N

Cite this record

CBID:312734 http://www.chembase.cn/molecule-312734.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl (2R,4S)-4-({[3,5-bis(trifluoromethyl)phenyl]methyl}(methoxycarbonyl)amino)-2-ethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-1-carboxylate
IUPAC Traditional name
torcetrapib
Synonyms
Torcetrapib (CP-529414)
CAS Number
262352-17-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
Selleck Chemicals S2792 external link Add to cart
Data Source Data ID Price
Selleck Chemicals
S2792 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 7.0840216  LogD (pH = 7.4) 7.0840216 
Log P 7.0840216  Molar Refractivity 128.8897 cm3
Polarizability 47.115524 Å3 Polar Surface Area 59.08 Å2
Rotatable Bonds 10  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Pharmacology Properties Product Information Bioassay(PubChem)
Target
CETP expand Show data source
Salt Data
Free Base expand Show data source

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