General Information of the Compound
| Compound ID |
CP0549160
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
3-[4-[[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-[1-(propan-2-ylsulfonylmethyl)piperidin-4-ylidene]methyl]phenyl]benzonitrile
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C31H28F4N4O2S
|
||||||||||||||||||
| Molecular Weight |
596.65
|
||||||||||||||||||
| Canonical SMILES |
CC(C)S(=O)(=O)CN1CCC(CC1)=C(c1nc2cc(F)c(cc2[nH]1)C(F)(F)F)c1ccc(cc1)-c1cccc(c1)C#N
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C31H28F4N4O2S/c1-19(2)42(40,41)18-39-12-10-23(11-13-39)29(22-8-6-21(7-9-22)24-5-3-4-20(14-24)17-36)30-37-27-15-25(31(33,34)35)26(32)16-28(27)38-30/h3-9,14-16,19H,10-13,18H2,1-2H3,(H,37,38)
Show/Hide
|
||||||||||||||||||
| InChIKey |
NKRVVRCTBQTZFK-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