General Information of the Compound
Compound ID
CP0958700
Compound Name
2-(3-methylbenzamido)-N-(3-(trifluoromethyl)phenyl)benzamide
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Structure
Formula
C22H17F3N2O2
Molecular Weight
398.384
Canonical SMILES
Cc1cccc(C(=O)Nc2ccccc2C(=O)Nc2cccc(C(F)(F)F)c2)c1
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InChI
InChI=1S/C22H17F3N2O2/c1-14-6-4-7-15(12-14)20(28)27-19-11-3-2-10-18(19)21(29)26-17-9-5-8-16(13-17)22(23,24)25/h2-13H,1H3,(H,26,29)(H,27,28)
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InChIKey
PIGNSYZNAFHAAD-UHFFFAOYSA-N
Physicochemical Property
logP
5.51842
Rotatable Bonds
4
Heavy Atom Count
29
Polar Areas
58.2
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Complexity
29

"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: 2233108
ChEMBL ID
CHEMBL3717655
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 = 3740 nM
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