General Information of the Compound
Compound ID
CP0501597
Compound Name
N-[3-[3,5-bis(trifluoromethyl)phenyl]propyl]-N-methyl-2,2-diphenylacetamide
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Structure
Formula
C26H23F6NO
Molecular Weight
479.464
Canonical SMILES
CN(CCCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)C(c1ccccc1)c1ccccc1
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InChI
InChI=1S/C26H23F6NO/c1-33(24(34)23(19-10-4-2-5-11-19)20-12-6-3-7-13-20)14-8-9-18-15-21(25(27,28)29)17-22(16-18)26(30,31)32/h2-7,10-13,15-17,23H,8-9,14H2,1H3
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InChIKey
QZVNIWYIYIHHQO-UHFFFAOYSA-N
Physicochemical Property
logP
6.9473
Rotatable Bonds
7
Heavy Atom Count
34
Polar Areas
20.31
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
1
Complexity
34

"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: 44287388
ChEMBL ID
CHEMBL40620
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 = 323 nM
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