General Information of the Compound
Compound ID
CP0548993
Compound Name
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,2-diphenylacetamide
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Structure
Formula
C23H17F6NO
Molecular Weight
437.383
Canonical SMILES
FC(F)(F)c1cc(CNC(=O)C(c2ccccc2)c2ccccc2)cc(c1)C(F)(F)F
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InChI
InChI=1S/C23H17F6NO/c24-22(25,26)18-11-15(12-19(13-18)23(27,28)29)14-30-21(31)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-13,20H,14H2,(H,30,31)
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InChIKey
CDAPYCBUIZMYOS-UHFFFAOYSA-N
Physicochemical Property
logP
6.1725
Rotatable Bonds
5
Heavy Atom Count
31
Polar Areas
29.1
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
1
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: 44286718
ChEMBL ID
CHEMBL43027
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
IC50 = 526 nM
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