General Information of the Compound
Compound ID
CP0951042
Compound Name
2-(4-acetylbenzamido)-N-(3-(trifluoromethyl)phenyl)benzamide
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Structure
Formula
C23H17F3N2O3
Molecular Weight
426.394
Canonical SMILES
CC(=O)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2cccc(C(F)(F)F)c2)cc1
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InChI
InChI=1S/C23H17F3N2O3/c1-14(29)15-9-11-16(12-10-15)21(30)28-20-8-3-2-7-19(20)22(31)27-18-6-4-5-17(13-18)23(24,25)26/h2-13H,1H3,(H,27,31)(H,28,30)
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InChIKey
LQFOABUOGHOZAF-UHFFFAOYSA-N
Physicochemical Property
logP
5.4126
Rotatable Bonds
5
Heavy Atom Count
31
Polar Areas
75.27
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
31

"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: 60288826
ChEMBL ID
CHEMBL3718279
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: PT05999, Relaxin receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
AC50 = 5930 nM
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