General Information of the Compound
Compound ID
CP0149641
Compound Name
8-(2,6-difluorobenzoyl)-N-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decane-2-carboxamide
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Structure
Formula
C23H22F5N3O3
Molecular Weight
483.437
Canonical SMILES
Fc1cccc(F)c1C(=O)N1CCC2(CCN(C2)C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
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InChI
InChI=1S/C23H22F5N3O3/c24-17-2-1-3-18(25)19(17)20(32)30-11-8-22(9-12-30)10-13-31(14-22)21(33)29-15-4-6-16(7-5-15)34-23(26,27)28/h1-7H,8-14H2,(H,29,33)
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InChIKey
DXNGQGZRRCPLBN-UHFFFAOYSA-N
Physicochemical Property
logP
5.0236
Rotatable Bonds
3
Heavy Atom Count
34
Polar Areas
61.88
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
34

"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: 71522732
SID: 163515745
ChEMBL ID
CHEMBL2436564
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: PT01106, Bifunctional epoxide hydrolase 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 4.5 nM
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