General Information of the Compound
Compound ID
CP0492615
Compound Name
(R)-4-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-1-ethyl-4-phenylimidazolidin-2-one
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Structure
Formula
C22H22F6N2O2
Molecular Weight
460.418
Canonical SMILES
CCN1C[C@](CO[C@H](C)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)(NC1=O)c1ccccc1
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InChI
InChI=1S/C22H22F6N2O2/c1-3-30-12-20(29-19(30)31,16-7-5-4-6-8-16)13-32-14(2)15-9-17(21(23,24)25)11-18(10-15)22(26,27)28/h4-11,14H,3,12-13H2,1-2H3,(H,29,31)/t14-,20-/m1/s1
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InChIKey
CJCJGNDYISQCMT-JLTOFOAXSA-N
Physicochemical Property
logP
5.7424
Rotatable Bonds
6
Heavy Atom Count
32
Polar Areas
41.57
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
32

"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: 44407939
ChEMBL ID
CHEMBL203753
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
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 1.7 nM
   TI
   LI
   LO
   TS