General Information of the Compound
Compound ID
CP0564279
Compound Name
N-[3,5-bis(trifluoromethyl)phenyl]-5-fluoro-2-hydroxybenzamide
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Structure
Formula
C15H8F7NO2
Molecular Weight
367.22
Canonical SMILES
Oc1ccc(F)cc1C(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
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InChI
InChI=1S/C15H8F7NO2/c16-9-1-2-12(24)11(6-9)13(25)23-10-4-7(14(17,18)19)3-8(5-10)15(20,21)22/h1-6,24H,(H,23,25)
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InChIKey
PJKOSKKLDHPIGI-UHFFFAOYSA-N
Physicochemical Property
logP
4.8212
Rotatable Bonds
2
Heavy Atom Count
25
Polar Areas
49.33
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
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: 10067510
SID: 15052700
ChEMBL ID
CHEMBL2313116
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 = 1660 nM
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