General Information of the Compound
Compound ID
CP0072337
Compound Name
2-[(4-fluorophenyl)methoxy]-N-pyridin-3-yl-5-(trifluoromethyl)benzamide
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Structure
Formula
C20H14F4N2O2
Molecular Weight
390.336
Canonical SMILES
Fc1ccc(COc2ccc(cc2C(=O)Nc2cccnc2)C(F)(F)F)cc1
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InChI
InChI=1S/C20H14F4N2O2/c21-15-6-3-13(4-7-15)12-28-18-8-5-14(20(22,23)24)10-17(18)19(27)26-16-2-1-9-25-11-16/h1-11H,12H2,(H,26,27)
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InChIKey
UYNNRABFCDICBU-UHFFFAOYSA-N
Physicochemical Property
logP
5.0708
Rotatable Bonds
5
Heavy Atom Count
28
Polar Areas
51.22
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
28

"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).

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PubChem ID
CID: 67106997
ChEMBL ID
CHEMBL4077195
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: PT01378, Leucine-rich repeat serine/threonine-protein kinase 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 19.95 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 7.943 nM
2 IC50 = 19.95 nM