General Information of the Compound
Compound ID
CP0398076
Compound Name
1-(4-(4-chlorophenyl)-4-fluoropiperidin-1-yl)-2-(pyridin-4-ylmethoxy)ethanone
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Structure
Formula
C19H20ClFN2O2
Molecular Weight
362.832
Canonical SMILES
FC1(CCN(CC1)C(=O)COCc1ccncc1)c1ccc(Cl)cc1
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InChI
InChI=1S/C19H20ClFN2O2/c20-17-3-1-16(2-4-17)19(21)7-11-23(12-8-19)18(24)14-25-13-15-5-9-22-10-6-15/h1-6,9-10H,7-8,11-14H2
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InChIKey
XZNCMNXNIYRHSH-UHFFFAOYSA-N
Physicochemical Property
logP
3.739
Rotatable Bonds
5
Heavy Atom Count
25
Polar Areas
42.43
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
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: 52948843
ChEMBL ID
CHEMBL1289574
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: PT00854, Metabotropic glutamate receptor 5
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 800 nM
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