General Information of the Compound
Compound ID
CP0880952
Compound Name
2-(2-morpholinoethoxy)-N-(2-(3-(trifluoromethyl)phenylcarbamoyl)phenyl)benzamide
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Structure
Formula
C27H26F3N3O4
Molecular Weight
513.516
Canonical SMILES
O=C(Nc1cccc(C(F)(F)F)c1)c1ccccc1NC(=O)c1ccccc1OCCN1CCOCC1
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InChI
InChI=1S/C27H26F3N3O4/c28-27(29,30)19-6-5-7-20(18-19)31-25(34)21-8-1-3-10-23(21)32-26(35)22-9-2-4-11-24(22)37-17-14-33-12-15-36-16-13-33/h1-11,18H,12-17H2,(H,31,34)(H,32,35)
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InChIKey
RAWURYSXGBWPEY-UHFFFAOYSA-N
Physicochemical Property
logP
4.921
Rotatable Bonds
8
Heavy Atom Count
37
Polar Areas
79.9
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
37

"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: 90011206
ChEMBL ID
CHEMBL3715429
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 = 4710 nM
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