methyl 2-ethyl-2-[[6-(oxan-4-ylmethoxy)-5-(trifluoromethyl)pyridine-2-carbonyl]amino]butanoate

C20H27F3N2O5 — CID 71087415

IUPACmethyl 2-ethyl-2-[[6-(oxan-4-ylmethoxy)-5-(trifluoromethyl)pyridine-2-carbonyl]amino]butanoate
SMILESCCC(CC)(NC(=O)c1ccc(C(F)(F)F)c(OCC2CCOCC2)n1)C(=O)OC
InChIInChI=1S/C20H27F3N2O5/c1-4-19(5-2,18(27)28-3)25-16(26)15-7-6-14(20(21,22)23)17(24-15)30-12-13-8-10-29-11-9-13/h6-7,13H,4-5,8-12H2,1-3H3,(H,25,26)
InChIKeyXFIIQBLOOXKLBG-UHFFFAOYSA-N
MW432.44 g/mol
LogP3.37
Rot. Bonds8

About methyl 2-ethyl-2-[[6-(oxan-4-ylmethoxy)-5-(trifluoromethyl)pyridine-2-carbonyl]amino]butanoate

methyl 2-ethyl-2-[[6-(oxan-4-ylmethoxy)-5-(trifluoromethyl)pyridine-2-carbonyl]amino]butanoate (PubChem CID 71087415) has the molecular formula C20H27F3N2O5 and a molecular weight of 432.44 g/mol. Its IUPAC name is methyl 2-ethyl-2-[[6-(oxan-4-ylmethoxy)-5-(trifluoromethyl)pyridine-2-carbonyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 2-ethyl-2-[[6-(oxan-4-ylmethoxy)-5-(trifluoromethyl)pyridine-2-carbonyl]amino]butanoate
PubChem CID71087415
Molecular FormulaC20H27F3N2O5
Molecular Weight432.44 g/mol
Exact Mass432.19
IUPAC Namemethyl 2-ethyl-2-[[6-(oxan-4-ylmethoxy)-5-(trifluoromethyl)pyridine-2-carbonyl]amino]butanoate
SMILESCCC(CC)(NC(=O)c1ccc(C(F)(F)F)c(OCC2CCOCC2)n1)C(=O)OC
InChIInChI=1S/C20H27F3N2O5/c1-4-19(5-2,18(27)28-3)25-16(26)15-7-6-14(20(21,22)23)17(24-15)30-12-13-8-10-29-11-9-13/h6-7,13H,4-5,8-12H2,1-3H3,(H,25,26)
InChIKeyXFIIQBLOOXKLBG-UHFFFAOYSA-N
XLogP3.37
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-2-[[6-(oxan-4-ylmethoxy)-5-(trifluoromethyl)pyridine-2-carbonyl]amino]butanoate?
The IUPAC name of methyl 2-ethyl-2-[[6-(oxan-4-ylmethoxy)-5-(trifluoromethyl)pyridine-2-carbonyl]amino]butanoate (CID 71087415) is methyl 2-ethyl-2-[[6-(oxan-4-ylmethoxy)-5-(trifluoromethyl)pyridine-2-carbonyl]amino]butanoate.
What is the SMILES notation for methyl 2-ethyl-2-[[6-(oxan-4-ylmethoxy)-5-(trifluoromethyl)pyridine-2-carbonyl]amino]butanoate?
The canonical SMILES for methyl 2-ethyl-2-[[6-(oxan-4-ylmethoxy)-5-(trifluoromethyl)pyridine-2-carbonyl]amino]butanoate is CCC(CC)(NC(=O)c1ccc(C(F)(F)F)c(OCC2CCOCC2)n1)C(=O)OC.
What is the InChIKey of methyl 2-ethyl-2-[[6-(oxan-4-ylmethoxy)-5-(trifluoromethyl)pyridine-2-carbonyl]amino]butanoate?
The InChIKey is XFIIQBLOOXKLBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3N2O5/c1-4-19(5-2,18(27)28-3)25-16(26)15-7-6-14(20(21,22)23)17(24-15)30-12-13-8-10-29-11-9-13/h6-7,13H,4-5,8-12H2,1-3H3,(H,25,26).
What are the key properties of methyl 2-ethyl-2-[[6-(oxan-4-ylmethoxy)-5-(trifluoromethyl)pyridine-2-carbonyl]amino]butanoate?
methyl 2-ethyl-2-[[6-(oxan-4-ylmethoxy)-5-(trifluoromethyl)pyridine-2-carbonyl]amino]butanoate has a molecular weight of 432.44 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-2-[[6-(oxan-4-ylmethoxy)-5-(trifluoromethyl)pyridine-2-carbonyl]amino]butanoate is sourced from PubChem (CID 71087415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).