General Information of the Compound
Compound ID
CP0487383
Compound Name
5-chloro-2-hydroxy-N-[3-(trifluoromethoxy)phenyl]benzamide
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Structure
Formula
C14H9ClF3NO3
Molecular Weight
331.677
Canonical SMILES
Oc1ccc(Cl)cc1C(=O)Nc1cccc(OC(F)(F)F)c1
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InChI
InChI=1S/C14H9ClF3NO3/c15-8-4-5-12(20)11(6-8)13(21)19-9-2-1-3-10(7-9)22-14(16,17)18/h1-7,20H,(H,19,21)
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InChIKey
QZXQDRKYQJBUBK-UHFFFAOYSA-N
Physicochemical Property
logP
4.1965
Rotatable Bonds
3
Heavy Atom Count
22
Polar Areas
58.56
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
22

"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: 70853822
ChEMBL ID
CHEMBL4636039
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: PT04758, P2X purinoceptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000094 1321N1 Homo sapiens (Human)  1
1
IC50 = 7620 nM
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