tert-butyl 3-[3-(6-ethyl-3-fluoro-4-methyl-2-pyridinyl)-2-oxoimidazolidin-1-yl]benzoate

C22H26FN3O3 — CID 178109111

IUPACtert-butyl 3-[3-(6-ethyl-3-fluoro-4-methyl-2-pyridinyl)-2-oxoimidazolidin-1-yl]benzoate
SMILESCCc1cc(C)c(F)c(N2CCN(c3cccc(C(=O)OC(C)(C)C)c3)C2=O)n1
InChIInChI=1S/C22H26FN3O3/c1-6-16-12-14(2)18(23)19(24-16)26-11-10-25(21(26)28)17-9-7-8-15(13-17)20(27)29-22(3,4)5/h7-9,12-13H,6,10-11H2,1-5H3
InChIKeyAHGNBINSKVSLMX-UHFFFAOYSA-N
MW399.47 g/mol
LogP4.49
Rot. Bonds4

About tert-butyl 3-[3-(6-ethyl-3-fluoro-4-methyl-2-pyridinyl)-2-oxoimidazolidin-1-yl]benzoate

tert-butyl 3-[3-(6-ethyl-3-fluoro-4-methyl-2-pyridinyl)-2-oxoimidazolidin-1-yl]benzoate (PubChem CID 178109111) has the molecular formula C22H26FN3O3 and a molecular weight of 399.47 g/mol. Its IUPAC name is tert-butyl 3-[3-(6-ethyl-3-fluoro-4-methyl-2-pyridinyl)-2-oxoimidazolidin-1-yl]benzoate.

Molecular Properties

Compound Nametert-butyl 3-[3-(6-ethyl-3-fluoro-4-methyl-2-pyridinyl)-2-oxoimidazolidin-1-yl]benzoate
PubChem CID178109111
Molecular FormulaC22H26FN3O3
Molecular Weight399.47 g/mol
Exact Mass399.20
IUPAC Nametert-butyl 3-[3-(6-ethyl-3-fluoro-4-methyl-2-pyridinyl)-2-oxoimidazolidin-1-yl]benzoate
SMILESCCc1cc(C)c(F)c(N2CCN(c3cccc(C(=O)OC(C)(C)C)c3)C2=O)n1
InChIInChI=1S/C22H26FN3O3/c1-6-16-12-14(2)18(23)19(24-16)26-11-10-25(21(26)28)17-9-7-8-15(13-17)20(27)29-22(3,4)5/h7-9,12-13H,6,10-11H2,1-5H3
InChIKeyAHGNBINSKVSLMX-UHFFFAOYSA-N
XLogP4.49
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-(6-ethyl-3-fluoro-4-methyl-2-pyridinyl)-2-oxoimidazolidin-1-yl]benzoate?
The IUPAC name of tert-butyl 3-[3-(6-ethyl-3-fluoro-4-methyl-2-pyridinyl)-2-oxoimidazolidin-1-yl]benzoate (CID 178109111) is tert-butyl 3-[3-(6-ethyl-3-fluoro-4-methyl-2-pyridinyl)-2-oxoimidazolidin-1-yl]benzoate.
What is the SMILES notation for tert-butyl 3-[3-(6-ethyl-3-fluoro-4-methyl-2-pyridinyl)-2-oxoimidazolidin-1-yl]benzoate?
The canonical SMILES for tert-butyl 3-[3-(6-ethyl-3-fluoro-4-methyl-2-pyridinyl)-2-oxoimidazolidin-1-yl]benzoate is CCc1cc(C)c(F)c(N2CCN(c3cccc(C(=O)OC(C)(C)C)c3)C2=O)n1.
What is the InChIKey of tert-butyl 3-[3-(6-ethyl-3-fluoro-4-methyl-2-pyridinyl)-2-oxoimidazolidin-1-yl]benzoate?
The InChIKey is AHGNBINSKVSLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O3/c1-6-16-12-14(2)18(23)19(24-16)26-11-10-25(21(26)28)17-9-7-8-15(13-17)20(27)29-22(3,4)5/h7-9,12-13H,6,10-11H2,1-5H3.
What are the key properties of tert-butyl 3-[3-(6-ethyl-3-fluoro-4-methyl-2-pyridinyl)-2-oxoimidazolidin-1-yl]benzoate?
tert-butyl 3-[3-(6-ethyl-3-fluoro-4-methyl-2-pyridinyl)-2-oxoimidazolidin-1-yl]benzoate has a molecular weight of 399.47 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-(6-ethyl-3-fluoro-4-methyl-2-pyridinyl)-2-oxoimidazolidin-1-yl]benzoate is sourced from PubChem (CID 178109111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).