General Information of the Compound
Compound ID
CP0384587
Compound Name
2-(2-aminophenyl)-N-[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]acetamide
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Structure
Formula
C23H17F7N2O2
Molecular Weight
486.387
Canonical SMILES
Nc1ccccc1CC(=O)Nc1ccc(cc1)-c1ccc(cc1F)C(O)(C(F)(F)F)C(F)(F)F
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InChI
InChI=1S/C23H17F7N2O2/c24-18-12-15(21(34,22(25,26)27)23(28,29)30)7-10-17(18)13-5-8-16(9-6-13)32-20(33)11-14-3-1-2-4-19(14)31/h1-10,12,34H,11,31H2,(H,32,33)
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InChIKey
CZPYEHGFEGIMRU-UHFFFAOYSA-N
Physicochemical Property
logP
5.5683
Rotatable Bonds
5
Heavy Atom Count
34
Polar Areas
75.35
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
3
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: 141761791
ChEMBL ID
CHEMBL4558603
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: PT02663, Nuclear receptor ROR-gamma
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000025 HEK-293T Homo sapiens (Human)  1
1
IC50 = 960 nM
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