SB-219993   Click here for help

GtoPdb Ligand ID: 2698

Compound class: Synthetic organic
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 11
Topological polar surface area 85.03
Molecular weight 438.14
XLogP 4.41
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES OC(=O)C(Cc1ccc(cc1)OCCN(c1nc2c(o1)cccc2)C)OCC(F)(F)F
Isomeric SMILES OC(=O)[C@@H](Cc1ccc(cc1)OCCN(c1nc2c(o1)cccc2)C)OCC(F)(F)F
InChI InChI=1S/C21H21F3N2O5/c1-26(20-25-16-4-2-3-5-17(16)31-20)10-11-29-15-8-6-14(7-9-15)12-18(19(27)28)30-13-21(22,23)24/h2-9,18H,10-13H2,1H3,(H,27,28)/t18-/m1/s1
InChI Key IRAAJHYKQDFNFO-GOSISDBHSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2R)-3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid
Database Links Click here for help
CAS Registry No. 204928-88-1 (source: Scifinder)
GtoPdb PubChem SID 53801072
PubChem CID 9954802
Search Google for chemical match using the InChIKey IRAAJHYKQDFNFO-GOSISDBHSA-N
Search Google for chemicals with the same backbone IRAAJHYKQDFNFO
Search UniChem for chemical match using the InChIKey IRAAJHYKQDFNFO-GOSISDBHSA-N
Search UniChem for chemicals with the same backbone IRAAJHYKQDFNFO