General Information of the Compound
Compound ID
CP0548622
Compound Name
3-hydroxy-N,2,2-trimethyl-N-[(2,3,5-trifluorophenyl)methyl]propanamide
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Structure
Formula
C13H16F3NO2
Molecular Weight
275.27
Canonical SMILES
CN(Cc1cc(F)cc(F)c1F)C(=O)C(C)(C)CO
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InChI
InChI=1S/C13H16F3NO2/c1-13(2,7-18)12(19)17(3)6-8-4-9(14)5-10(15)11(8)16/h4-5,18H,6-7H2,1-3H3
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InChIKey
QNXSMTQXYGWZRD-UHFFFAOYSA-N
Physicochemical Property
logP
2.0808
Rotatable Bonds
4
Heavy Atom Count
19
Polar Areas
40.54
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
19

"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: 137640435
ChEMBL ID
CHEMBL4073564
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: PT00954, Receptor-interacting serine/threonine-protein kinase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000007 HT-29 Homo sapiens (Human)  1
1
EC50 > 3000 nM
   TI
   LI
   LO
   TS