General Information of the Compound
Compound ID
CP0930969
Compound Name
N-(5-cyano-2-(4-(2,4-difluorophenoxy)piperidin-1-yl)phenyl)-2-methoxy-5-(trifluoromethoxy)benzamide
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Structure
Formula
C27H22F5N3O4
Molecular Weight
547.48
Canonical SMILES
COc1ccc(OC(F)(F)F)cc1C(=O)Nc1cc(C#N)ccc1N1CCC(Oc2ccc(F)cc2F)CC1
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InChI
InChI=1S/C27H22F5N3O4/c1-37-24-7-4-19(39-27(30,31)32)14-20(24)26(36)34-22-12-16(15-33)2-5-23(22)35-10-8-18(9-11-35)38-25-6-3-17(28)13-21(25)29/h2-7,12-14,18H,8-11H2,1H3,(H,34,36)
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InChIKey
LPQAAPSPBPGBCU-UHFFFAOYSA-N
Physicochemical Property
logP
6.04378
Rotatable Bonds
7
Heavy Atom Count
39
Polar Areas
83.82
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
39

"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: 150978649
ChEMBL ID
CHEMBL4450234
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: PT06269, G-protein coupled receptor 6
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
EC50 = 501.19 nM
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