methyl 2-[1-oxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]isoquinolin-5-yl]oxyacetate

C21H17F3N2O5 — CID 2149560

IUPACmethyl 2-[1-oxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]isoquinolin-5-yl]oxyacetate
SMILESCOC(=O)COc1cccc2c(=O)n(CC(=O)Nc3ccccc3C(F)(F)F)ccc12
InChIInChI=1S/C21H17F3N2O5/c1-30-19(28)12-31-17-8-4-5-14-13(17)9-10-26(20(14)29)11-18(27)25-16-7-3-2-6-15(16)21(22,23)24/h2-10H,11-12H2,1H3,(H,25,27)
InChIKeyULZQDGGUTACVNH-UHFFFAOYSA-N
MW434.37 g/mol
LogP3.21
Rot. Bonds6

About methyl 2-[1-oxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]isoquinolin-5-yl]oxyacetate

methyl 2-[1-oxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]isoquinolin-5-yl]oxyacetate (PubChem CID 2149560) has the molecular formula C21H17F3N2O5 and a molecular weight of 434.37 g/mol. Its IUPAC name is methyl 2-[1-oxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]isoquinolin-5-yl]oxyacetate.

Molecular Properties

Compound Namemethyl 2-[1-oxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]isoquinolin-5-yl]oxyacetate
PubChem CID2149560
Molecular FormulaC21H17F3N2O5
Molecular Weight434.37 g/mol
Exact Mass434.11
IUPAC Namemethyl 2-[1-oxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]isoquinolin-5-yl]oxyacetate
SMILESCOC(=O)COc1cccc2c(=O)n(CC(=O)Nc3ccccc3C(F)(F)F)ccc12
InChIInChI=1S/C21H17F3N2O5/c1-30-19(28)12-31-17-8-4-5-14-13(17)9-10-26(20(14)29)11-18(27)25-16-7-3-2-6-15(16)21(22,23)24/h2-10H,11-12H2,1H3,(H,25,27)
InChIKeyULZQDGGUTACVNH-UHFFFAOYSA-N
XLogP3.21
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.37
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-oxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]isoquinolin-5-yl]oxyacetate?
The IUPAC name of methyl 2-[1-oxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]isoquinolin-5-yl]oxyacetate (CID 2149560) is methyl 2-[1-oxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]isoquinolin-5-yl]oxyacetate.
What is the SMILES notation for methyl 2-[1-oxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]isoquinolin-5-yl]oxyacetate?
The canonical SMILES for methyl 2-[1-oxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]isoquinolin-5-yl]oxyacetate is COC(=O)COc1cccc2c(=O)n(CC(=O)Nc3ccccc3C(F)(F)F)ccc12.
What is the InChIKey of methyl 2-[1-oxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]isoquinolin-5-yl]oxyacetate?
The InChIKey is ULZQDGGUTACVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O5/c1-30-19(28)12-31-17-8-4-5-14-13(17)9-10-26(20(14)29)11-18(27)25-16-7-3-2-6-15(16)21(22,23)24/h2-10H,11-12H2,1H3,(H,25,27).
What are the key properties of methyl 2-[1-oxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]isoquinolin-5-yl]oxyacetate?
methyl 2-[1-oxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]isoquinolin-5-yl]oxyacetate has a molecular weight of 434.37 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-oxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]isoquinolin-5-yl]oxyacetate is sourced from PubChem (CID 2149560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).