General Information of the Compound
Compound ID
CP0367355
Compound Name
(3S,5S)-5-(2,6-dimethoxyphenyl)-3-(dimethylamino)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
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Structure
Formula
C22H25F3N2O4
Molecular Weight
438.446
Canonical SMILES
COc1cccc(OC)c1[C@@H]1C[C@H](N(C)C)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
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InChI
InChI=1S/C22H25F3N2O4/c1-26(2)17-12-16(20-18(29-3)6-5-7-19(20)30-4)27(21(17)28)13-14-8-10-15(11-9-14)31-22(23,24)25/h5-11,16-17H,12-13H2,1-4H3/t16-,17-/m0/s1
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InChIKey
YADKIADCRYTVEU-IRXDYDNUSA-N
Physicochemical Property
logP
4.0062
Rotatable Bonds
7
Heavy Atom Count
31
Polar Areas
51.24
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
31

"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: 118731955
ChEMBL ID
CHEMBL3409867
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: PT01132, Orexin receptor type 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 8300 nM
   TI
   LI
   LO
   TS
Protein ID: PT02001, Orexin/Hypocretin receptor type 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 8720 nM
   TI
   LI
   LO
   TS