Molecule

ID:130143

General Information
Structure
MolImage
Molecular Formula
C₂₈H₃₈F₃N₅O₂
Molecular Mass
533.6288296
Exact Mass
533.29776014
Charge
0
InChI
InChI=1S/C28H38F3N5O2/c1-19-16-35(14-15-36(19)24(17-38-5)22-6-8-23(9-7-22)28(29,30)31)27(4)10-12-34(13-11-27)26(37)25-20(2)32-18-33-21(25)3/h6-9,18-19,24H,10-17H2,1-5H3/t19-,24-/m0/s1
InChIKey
CNPVJJQCETWNEU-CYFREDJKSA-N
Canonic Smiles
COC[C@H](N1CCN(C[C@@H]1C)C1(C)CCN(CC1)C(=O)c1c(C)ncnc1C)c1ccc(cc1)C(F)(F)F
Isomeric Smiles
FC(F)(F)c1ccc(cc1)[C@H](COC)N1CCN(C[C@@H]1C)C1(C)CCN(CC1)C(=O)c1c(C)ncnc1C
Calculated Properties
JChem
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
-0.3246884
LogD (pH = 7.4)
1.3330252
Log P
2.7966588
Molar Refractivity
142.6353
Polarizability
53.563385
Polar Surface Area
61.8
Rotatable Bonds
7
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation