ethyl 4-acetyl-5-methyl-2-[[2-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]oxyacetyl]amino]furan-3-carboxylate

C20H19F3N2O8 — CID 43030387

IUPACethyl 4-acetyl-5-methyl-2-[[2-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]oxyacetyl]amino]furan-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)Cn2cc(C(F)(F)F)ccc2=O)oc(C)c1C(C)=O
InChIInChI=1S/C20H19F3N2O8/c1-4-31-19(30)17-16(10(2)26)11(3)33-18(17)24-13(27)9-32-15(29)8-25-7-12(20(21,22)23)5-6-14(25)28/h5-7H,4,8-9H2,1-3H3,(H,24,27)
InChIKeyUSGAHTFGUNSMHC-UHFFFAOYSA-N
MW472.37 g/mol
LogP2.33
Rot. Bonds8

About ethyl 4-acetyl-5-methyl-2-[[2-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]oxyacetyl]amino]furan-3-carboxylate

ethyl 4-acetyl-5-methyl-2-[[2-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]oxyacetyl]amino]furan-3-carboxylate (PubChem CID 43030387) has the molecular formula C20H19F3N2O8 and a molecular weight of 472.37 g/mol. Its IUPAC name is ethyl 4-acetyl-5-methyl-2-[[2-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]oxyacetyl]amino]furan-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-acetyl-5-methyl-2-[[2-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]oxyacetyl]amino]furan-3-carboxylate
PubChem CID43030387
Molecular FormulaC20H19F3N2O8
Molecular Weight472.37 g/mol
Exact Mass472.11
IUPAC Nameethyl 4-acetyl-5-methyl-2-[[2-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]oxyacetyl]amino]furan-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)Cn2cc(C(F)(F)F)ccc2=O)oc(C)c1C(C)=O
InChIInChI=1S/C20H19F3N2O8/c1-4-31-19(30)17-16(10(2)26)11(3)33-18(17)24-13(27)9-32-15(29)8-25-7-12(20(21,22)23)5-6-14(25)28/h5-7H,4,8-9H2,1-3H3,(H,24,27)
InChIKeyUSGAHTFGUNSMHC-UHFFFAOYSA-N
XLogP2.33
TPSA133.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.37
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetyl-5-methyl-2-[[2-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]oxyacetyl]amino]furan-3-carboxylate?
The IUPAC name of ethyl 4-acetyl-5-methyl-2-[[2-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]oxyacetyl]amino]furan-3-carboxylate (CID 43030387) is ethyl 4-acetyl-5-methyl-2-[[2-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]oxyacetyl]amino]furan-3-carboxylate.
What is the SMILES notation for ethyl 4-acetyl-5-methyl-2-[[2-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]oxyacetyl]amino]furan-3-carboxylate?
The canonical SMILES for ethyl 4-acetyl-5-methyl-2-[[2-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]oxyacetyl]amino]furan-3-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)Cn2cc(C(F)(F)F)ccc2=O)oc(C)c1C(C)=O.
What is the InChIKey of ethyl 4-acetyl-5-methyl-2-[[2-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]oxyacetyl]amino]furan-3-carboxylate?
The InChIKey is USGAHTFGUNSMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O8/c1-4-31-19(30)17-16(10(2)26)11(3)33-18(17)24-13(27)9-32-15(29)8-25-7-12(20(21,22)23)5-6-14(25)28/h5-7H,4,8-9H2,1-3H3,(H,24,27).
What are the key properties of ethyl 4-acetyl-5-methyl-2-[[2-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]oxyacetyl]amino]furan-3-carboxylate?
ethyl 4-acetyl-5-methyl-2-[[2-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]oxyacetyl]amino]furan-3-carboxylate has a molecular weight of 472.37 g/mol, XLogP of 2.33, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetyl-5-methyl-2-[[2-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]oxyacetyl]amino]furan-3-carboxylate is sourced from PubChem (CID 43030387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).