General Information of the Compound
Compound ID
CP0398568
Compound Name
N-(5-chloro-2-fluorophenyl)-3-cyano-5-fluorobenzamide
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Structure
Formula
C14H7ClF2N2O
Molecular Weight
292.672
Canonical SMILES
Fc1cc(cc(c1)C(=O)Nc1cc(Cl)ccc1F)C#N
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InChI
InChI=1S/C14H7ClF2N2O/c15-10-1-2-12(17)13(6-10)19-14(20)9-3-8(7-18)4-11(16)5-9/h1-6H,(H,19,20)
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InChIKey
BNVUBTLSNWLHIK-UHFFFAOYSA-N
Physicochemical Property
logP
3.74218
Rotatable Bonds
2
Heavy Atom Count
20
Polar Areas
52.89
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
20

"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: 49862598
ChEMBL ID
CHEMBL1209621
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: PT01247, Metabotropic glutamate receptor 5
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000050 HEK293-A Homo sapiens (Human)  1
1
IC50 = 3780 nM
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