General Information of the Compound
Compound ID
CP0443466
Compound Name
9-(furan-2-carbonyl)-N-[4-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide
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Structure
Formula
C21H22F3N3O4
Molecular Weight
437.418
Canonical SMILES
FC(F)(F)c1ccc(NC(=O)N2CCOC3(CCN(CC3)C(=O)c3ccco3)C2)cc1
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InChI
InChI=1S/C21H22F3N3O4/c22-21(23,24)15-3-5-16(6-4-15)25-19(29)27-11-13-31-20(14-27)7-9-26(10-8-20)18(28)17-2-1-12-30-17/h1-6,12H,7-11,13-14H2,(H,25,29)
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InChIKey
IROZYWLBPKVLBJ-UHFFFAOYSA-N
Physicochemical Property
logP
3.8375
Rotatable Bonds
2
Heavy Atom Count
31
Polar Areas
75.02
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
31

"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: 73212938
ChEMBL ID
CHEMBL3104430
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: PT01103, 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 = 5.4 nM
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