General Information of the Compound
Compound ID
CP0570940
Compound Name
3-methyl-4-(1,1,1-trifluoro-2-hydroxy-3-methylbutan-2-yl)-2-(trifluoromethyl)benzonitrile
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Structure
Formula
C14H13F6NO
Molecular Weight
325.252
Canonical SMILES
CC(C)C(O)(c1ccc(C#N)c(c1C)C(F)(F)F)C(F)(F)F
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InChI
InChI=1S/C14H13F6NO/c1-7(2)12(22,14(18,19)20)10-5-4-9(6-21)11(8(10)3)13(15,16)17/h4-5,7,22H,1-3H3
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InChIKey
LVUGWKHGHLIJEV-UHFFFAOYSA-N
Physicochemical Property
logP
4.2914
Rotatable Bonds
2
Heavy Atom Count
22
Polar Areas
44.02
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
22

"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: 127049715
ChEMBL ID
CHEMBL3819303
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: PT00894, Androgen receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000044 CV-1 Chlorocebus aethiops (Green monkey)  1
1
EC50 = 0.2512 nM
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