General Information of the Compound
Compound ID
CP0507800
Compound Name
3-cyano-5-fluoro-N-(2-fluorophenyl)benzamide
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Structure
Formula
C14H8F2N2O
Molecular Weight
258.227
Canonical SMILES
Fc1cc(cc(c1)C(=O)Nc1ccccc1F)C#N
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InChI
InChI=1S/C14H8F2N2O/c15-11-6-9(8-17)5-10(7-11)14(19)18-13-4-2-1-3-12(13)16/h1-7H,(H,18,19)
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InChIKey
MZZLNTGSRYSZDS-UHFFFAOYSA-N
Physicochemical Property
logP
3.08878
Rotatable Bonds
2
Heavy Atom Count
19
Polar Areas
52.89
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
19

"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: 49862432
ChEMBL ID
CHEMBL1209393
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 > 30000 nM
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