General Information of the Compound
Compound ID
CP0525424
Compound Name
2-amino-N-[3,5-bis(trifluoromethyl)phenyl]benzamide
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Structure
Formula
C15H10F6N2O
Molecular Weight
348.246
Canonical SMILES
Nc1ccccc1C(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
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InChI
InChI=1S/C15H10F6N2O/c16-14(17,18)8-5-9(15(19,20)21)7-10(6-8)23-13(24)11-3-1-2-4-12(11)22/h1-7H,22H2,(H,23,24)
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InChIKey
VHWPKSLUULQLBO-UHFFFAOYSA-N
Physicochemical Property
logP
4.5587
Rotatable Bonds
2
Heavy Atom Count
24
Polar Areas
55.12
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Complexity
24

"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: 2732101
ChEMBL ID
CHEMBL4567302
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 = 9930 nM
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