General Information of the Compound
Compound ID
CP0722993
Compound Name
R/S-(2S,3S)-N-(2-methoxy-5-(1,1,1,2-tetrafluoropropan-2-yl)benzyl)-2-phenylpiperidin-3-amine
    Show/Hide
Structure
Formula
C22H26F4N2O
Molecular Weight
410.455
Canonical SMILES
COc1ccc(C(C)(F)C(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
    Show/Hide
InChI
InChI=1S/C22H26F4N2O/c1-21(23,22(24,25)26)17-10-11-19(29-2)16(13-17)14-28-18-9-6-12-27-20(18)15-7-4-3-5-8-15/h3-5,7-8,10-11,13,18,20,27-28H,6,9,12,14H2,1-2H3/t18-,20-,21?/m0/s1
    Show/Hide
InChIKey
DDAIJXKHFPVBNX-WZENJKSDSA-N
Physicochemical Property
logP
5.0251
Rotatable Bonds
6
Heavy Atom Count
29
Polar Areas
33.29
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
29

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 44578025
ChEMBL ID
CHEMBL468856
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: PT01410, Substance-P receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000228 IM-9 Homo sapiens (Human)  1
1
IC50 < 0.1 nM
   TI
   LI
   LO
   TS