General Information of the Compound
Compound ID
CP0562175
Compound Name
(4-benzylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
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Structure
Formula
C19H19F3N2O
Molecular Weight
348.368
Canonical SMILES
FC(F)(F)c1ccc(cc1)C(=O)N1CCN(Cc2ccccc2)CC1
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InChI
InChI=1S/C19H19F3N2O/c20-19(21,22)17-8-6-16(7-9-17)18(25)24-12-10-23(11-13-24)14-15-4-2-1-3-5-15/h1-9H,10-14H2
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InChIKey
ZUFIAWGOGKUSBA-UHFFFAOYSA-N
Physicochemical Property
logP
3.6634
Rotatable Bonds
3
Heavy Atom Count
25
Polar Areas
23.55
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Complexity
25

"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: 562719
ChEMBL ID
CHEMBL4644981
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: PT01509, Sigma non-opioid intracellular receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
Ki = 915 nM
   TI
   LI
   LO
   TS