General Information of the Compound
| Compound ID |
CP0390774
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
2-[3,5-bis(trifluoromethyl)phenyl]-2-[[4-(2,6-difluorophenyl)pyridin-3-yl]methylamino]acetonitrile
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C22H13F8N3
|
||||||||||||||||||
| Molecular Weight |
471.351
|
||||||||||||||||||
| Canonical SMILES |
Fc1cccc(F)c1-c1ccncc1CNC(C#N)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C22H13F8N3/c23-17-2-1-3-18(24)20(17)16-4-5-32-10-13(16)11-33-19(9-31)12-6-14(21(25,26)27)8-15(7-12)22(28,29)30/h1-8,10,19,33H,11H2
Show/Hide
|
||||||||||||||||||
| InChIKey |
ULMLHZBEGFAWRK-UHFFFAOYSA-N
|
||||||||||||||||||
| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
|
|---|
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT02509, G-protein coupled bile acid receptor 1
Protein ID: PT04975, G-protein coupled bile acid receptor 1