Home > Compound List > Compound details
1186486-62-3 molecular structure
click picture or here to close

(1r,4r)-4-{[(5S)-5-({[3,5-bis(trifluoromethyl)phenyl]methyl}(2-methyl-2H-1,2,3,4-tetrazol-5-yl)amino)-7,9-dimethyl-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl]methyl}cyclohexane-1-carboxylic acid

ChemBase ID: 312881
Molecular Formular: C31H36F6N6O2
Molecular Mass: 638.6469592
Monoisotopic Mass: 638.28039374
SMILES and InChIs

SMILES:
c1(cc(cc(c1)CN([C@H]1CCCN(c2c1cc(cc2C)C)C[C@H]1CC[C@@H](CC1)C(=O)O)c1nnn(n1)C)C(F)(F)F)C(F)(F)F
Canonical SMILES:
OC(=O)[C@@H]1CC[C@H](CC1)CN1CCC[C@@H](c2c1c(C)cc(c2)C)N(c1nnn(n1)C)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
InChI:
InChI=1S/C31H36F6N6O2/c1-18-11-19(2)27-25(12-18)26(5-4-10-42(27)16-20-6-8-22(9-7-20)28(44)45)43(29-38-40-41(3)39-29)17-21-13-23(30(32,33)34)15-24(14-21)31(35,36)37/h11-15,20,22,26H,4-10,16-17H2,1-3H3,(H,44,45)/t20-,22-,26-/m0/s1
InChIKey:
IHIUGIVXARLYHP-YBXDKENTSA-N

Cite this record

CBID:312881 http://www.chembase.cn/molecule-312881.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1r,4r)-4-{[(5S)-5-({[3,5-bis(trifluoromethyl)phenyl]methyl}(2-methyl-2H-1,2,3,4-tetrazol-5-yl)amino)-7,9-dimethyl-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl]methyl}cyclohexane-1-carboxylic acid
IUPAC Traditional name
evacetrapib
Synonyms
Evacetrapib (LY2484595)
CAS Number
1186486-62-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
Selleck Chemicals S2925 external link Add to cart
Data Source Data ID Price
Selleck Chemicals
S2925 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.340582  H Acceptors
H Donor LogD (pH = 5.5) 7.0179505 
LogD (pH = 7.4) 5.9208593  Log P 7.0257463 
Molar Refractivity 172.4794 cm3 Polarizability 57.416218 Å3
Polar Surface Area 87.38 Å2 Rotatable Bonds
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