General Information of the Compound
Compound ID
CP0409048
Compound Name
2-methoxy-N-[[4-propan-2-yl-3-(trifluoromethyl)phenyl]carbamoyl]benzamide
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Structure
Formula
C19H19F3N2O3
Molecular Weight
380.366
Canonical SMILES
COc1ccccc1C(=O)NC(=O)Nc1ccc(C(C)C)c(c1)C(F)(F)F
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InChI
InChI=1S/C19H19F3N2O3/c1-11(2)13-9-8-12(10-15(13)19(20,21)22)23-18(26)24-17(25)14-6-4-5-7-16(14)27-3/h4-11H,1-3H3,(H2,23,24,25,26)
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InChIKey
MRXNYOGGYAMVHE-UHFFFAOYSA-N
Physicochemical Property
logP
4.7993
Rotatable Bonds
4
Heavy Atom Count
27
Polar Areas
67.43
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
27

"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: 70691746
ChEMBL ID
CHEMBL2017810
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: PT01688, Sphingosine 1-phosphate receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000043 U2OS Homo sapiens (Human)  1
1
EC50 = 14 nM
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