General Information of the Compound
Compound ID
CP0634218
Compound Name
N-(2,4,6-trifluorobenzyl)-5-(2-(trifluoromethyl)phenoxy)pyridin-2-amine
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Structure
Formula
C19H12F6N2O
Molecular Weight
398.306
Canonical SMILES
Fc1cc(F)c(CNc2ccc(Oc3ccccc3C(F)(F)F)cn2)c(F)c1
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InChI
InChI=1S/C19H12F6N2O/c20-11-7-15(21)13(16(22)8-11)10-27-18-6-5-12(9-26-18)28-17-4-2-1-3-14(17)19(23,24)25/h1-9H,10H2,(H,26,27)
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InChIKey
QBVZCSYXVKIVPB-UHFFFAOYSA-N
Physicochemical Property
logP
5.9221
Rotatable Bonds
5
Heavy Atom Count
28
Polar Areas
34.15
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
28

"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: 89804538
ChEMBL ID
CHEMBL3727582
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: PT06374, Calcium release-activated calcium channel protein 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000278 RBL-2H3 Rattus norvegicus (Rat)  1
1
IC50 < 600 nM
   TI
   LI
   LO
   TS