General Information of the Compound
Compound ID
CP0408527
Compound Name
2-[[2-[2-(dimethylamino)ethoxy]benzoyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
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Structure
Formula
C25H24F3N3O3
Molecular Weight
471.479
Canonical SMILES
CN(C)CCOc1ccccc1C(=O)Nc1ccccc1C(=O)Nc1cccc(c1)C(F)(F)F
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InChI
InChI=1S/C25H24F3N3O3/c1-31(2)14-15-34-22-13-6-4-11-20(22)24(33)30-21-12-5-3-10-19(21)23(32)29-18-9-7-8-17(16-18)25(26,27)28/h3-13,16H,14-15H2,1-2H3,(H,29,32)(H,30,33)
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InChIKey
URLHCOVSCABDQW-UHFFFAOYSA-N
Physicochemical Property
logP
5.1504
Rotatable Bonds
8
Heavy Atom Count
34
Polar Areas
70.67
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
34

"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: 56593300
ChEMBL ID
CHEMBL4162685
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
EC50 = 3740 nM
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