General Information of the Compound
Compound ID
CP0398466
Compound Name
(R)-4-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-4-phenylimidazolidin-2-one
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Structure
Formula
C20H18F6N2O2
Molecular Weight
432.364
Canonical SMILES
C[C@@H](OC[C@]1(CNC(=O)N1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
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InChI
InChI=1S/C20H18F6N2O2/c1-12(13-7-15(19(21,22)23)9-16(8-13)20(24,25)26)30-11-18(10-27-17(29)28-18)14-5-3-2-4-6-14/h2-9,12H,10-11H2,1H3,(H2,27,28,29)/t12-,18-/m1/s1
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InChIKey
HGPMXNZOBKZRFR-KZULUSFZSA-N
Physicochemical Property
logP
5.0101
Rotatable Bonds
5
Heavy Atom Count
30
Polar Areas
50.36
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Complexity
30

"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: 10296442
SID: 15303137
ChEMBL ID
CHEMBL204306
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 = 0.6 nM
   TI
   LI
   LO
   TS