General Information of the Compound
Compound ID
CP0073406
Compound Name
N-(2-phenylcyclopropyl)-4-[3-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
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Structure
Formula
C24H23F3N4O2
Molecular Weight
456.468
Canonical SMILES
FC(F)(F)c1ccccc1-c1noc(n1)C1CCN(CC1)C(=O)NC1CC1c1ccccc1
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InChI
InChI=1S/C24H23F3N4O2/c25-24(26,27)19-9-5-4-8-17(19)21-29-22(33-30-21)16-10-12-31(13-11-16)23(32)28-20-14-18(20)15-6-2-1-3-7-15/h1-9,16,18,20H,10-14H2,(H,28,32)
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InChIKey
AEUILRDAXLSTHQ-UHFFFAOYSA-N
Physicochemical Property
logP
5.2005
Rotatable Bonds
4
Heavy Atom Count
33
Polar Areas
71.26
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
33

"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: 45269104
ChEMBL ID
CHEMBL561788
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
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 7 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 9 nM