General Information of the Compound
Compound ID
CP0429400
Compound Name
4-(1,1,1-trifluoro-2-hydroxybut-3-en-2-yl)-2-(trifluoromethyl)benzonitrile
    Show/Hide
Structure
Formula
C12H7F6NO
Molecular Weight
295.182
Canonical SMILES
OC(C=C)(c1ccc(C#N)c(c1)C(F)(F)F)C(F)(F)F
    Show/Hide
InChI
InChI=1S/C12H7F6NO/c1-2-10(20,12(16,17)18)8-4-3-7(6-19)9(5-8)11(13,14)15/h2-5,20H,1H2
    Show/Hide
InChIKey
KBMOFJHJKCXQNL-UHFFFAOYSA-N
Physicochemical Property
logP
3.51298
Rotatable Bonds
2
Heavy Atom Count
20
Polar Areas
44.02
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
20

"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
CID: 127049032
ChEMBL ID
CHEMBL3818420
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: PT00894, Androgen receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000044 CV-1 Chlorocebus aethiops (Green monkey)  1
1
EC50 = 12.59 nM
   TI
   LI
   LO
   TS