General Information of the Compound
Compound ID
CP0469579
Compound Name
1-(4-chlorophenyl)-N-[2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-3-phenylpropyl]cyclopropane-1-carboxamide
    Show/Hide
Structure
Formula
C25H28ClF3N2O2
Molecular Weight
480.958
Canonical SMILES
OC1(CCN(CC1)C(CNC(=O)C1(CC1)c1ccc(Cl)cc1)Cc1ccccc1)C(F)(F)F
    Show/Hide
InChI
InChI=1S/C25H28ClF3N2O2/c26-20-8-6-19(7-9-20)23(10-11-23)22(32)30-17-21(16-18-4-2-1-3-5-18)31-14-12-24(33,13-15-31)25(27,28)29/h1-9,21,33H,10-17H2,(H,30,32)
    Show/Hide
InChIKey
SGEZELHMEQVNFY-UHFFFAOYSA-N
Physicochemical Property
logP
4.4883
Rotatable Bonds
7
Heavy Atom Count
33
Polar Areas
52.57
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
33

"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: 121304861
ChEMBL ID
CHEMBL3912566
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: PT02149, Transient receptor potential cation channel subfamily A member 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000058 T-REx-293 Homo sapiens (Human)  1
1
IC50 = 14 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 73 nM