General Information of the Compound
Compound ID
CP0395896
Compound Name
2-(benzyloxy)-1-(4-(3-(trifluoromethyl)pyridin-2-yl)piperazin-1-yl)ethanone
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Structure
Formula
C19H20F3N3O2
Molecular Weight
379.382
Canonical SMILES
FC(F)(F)c1cccnc1N1CCN(CC1)C(=O)COCc1ccccc1
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InChI
InChI=1S/C19H20F3N3O2/c20-19(21,22)16-7-4-8-23-18(16)25-11-9-24(10-12-25)17(26)14-27-13-15-5-2-1-3-6-15/h1-8H,9-14H2
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InChIKey
GUOCKTYMCJDPRB-UHFFFAOYSA-N
Physicochemical Property
logP
2.9658
Rotatable Bonds
5
Heavy Atom Count
27
Polar Areas
45.67
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
27

"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: 53322527
ChEMBL ID
CHEMBL1688370
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: PT01247, Metabotropic glutamate receptor 5
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 4300 nM
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