methyl 5-[[[2-(2-fluoroanilino)-2-oxoethyl]-[(2-fluorophenyl)methyl]amino]methyl]-2-methylfuran-3-carboxylate

C23H22F2N2O4 — CID 78899845

IUPACmethyl 5-[[[2-(2-fluoroanilino)-2-oxoethyl]-[(2-fluorophenyl)methyl]amino]methyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CN(CC(=O)Nc2ccccc2F)Cc2ccccc2F)oc1C
InChIInChI=1S/C23H22F2N2O4/c1-15-18(23(29)30-2)11-17(31-15)13-27(12-16-7-3-4-8-19(16)24)14-22(28)26-21-10-6-5-9-20(21)25/h3-11H,12-14H2,1-2H3,(H,26,28)
InChIKeyCIECDAMMCLWWNJ-UHFFFAOYSA-N
MW428.44 g/mol
LogP4.29
Rot. Bonds8

About methyl 5-[[[2-(2-fluoroanilino)-2-oxoethyl]-[(2-fluorophenyl)methyl]amino]methyl]-2-methylfuran-3-carboxylate

methyl 5-[[[2-(2-fluoroanilino)-2-oxoethyl]-[(2-fluorophenyl)methyl]amino]methyl]-2-methylfuran-3-carboxylate (PubChem CID 78899845) has the molecular formula C23H22F2N2O4 and a molecular weight of 428.44 g/mol. Its IUPAC name is methyl 5-[[[2-(2-fluoroanilino)-2-oxoethyl]-[(2-fluorophenyl)methyl]amino]methyl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[[2-(2-fluoroanilino)-2-oxoethyl]-[(2-fluorophenyl)methyl]amino]methyl]-2-methylfuran-3-carboxylate
PubChem CID78899845
Molecular FormulaC23H22F2N2O4
Molecular Weight428.44 g/mol
Exact Mass428.15
IUPAC Namemethyl 5-[[[2-(2-fluoroanilino)-2-oxoethyl]-[(2-fluorophenyl)methyl]amino]methyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CN(CC(=O)Nc2ccccc2F)Cc2ccccc2F)oc1C
InChIInChI=1S/C23H22F2N2O4/c1-15-18(23(29)30-2)11-17(31-15)13-27(12-16-7-3-4-8-19(16)24)14-22(28)26-21-10-6-5-9-20(21)25/h3-11H,12-14H2,1-2H3,(H,26,28)
InChIKeyCIECDAMMCLWWNJ-UHFFFAOYSA-N
XLogP4.29
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[2-(2-fluoroanilino)-2-oxoethyl]-[(2-fluorophenyl)methyl]amino]methyl]-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 5-[[[2-(2-fluoroanilino)-2-oxoethyl]-[(2-fluorophenyl)methyl]amino]methyl]-2-methylfuran-3-carboxylate (CID 78899845) is methyl 5-[[[2-(2-fluoroanilino)-2-oxoethyl]-[(2-fluorophenyl)methyl]amino]methyl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-[[[2-(2-fluoroanilino)-2-oxoethyl]-[(2-fluorophenyl)methyl]amino]methyl]-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 5-[[[2-(2-fluoroanilino)-2-oxoethyl]-[(2-fluorophenyl)methyl]amino]methyl]-2-methylfuran-3-carboxylate is COC(=O)c1cc(CN(CC(=O)Nc2ccccc2F)Cc2ccccc2F)oc1C.
What is the InChIKey of methyl 5-[[[2-(2-fluoroanilino)-2-oxoethyl]-[(2-fluorophenyl)methyl]amino]methyl]-2-methylfuran-3-carboxylate?
The InChIKey is CIECDAMMCLWWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N2O4/c1-15-18(23(29)30-2)11-17(31-15)13-27(12-16-7-3-4-8-19(16)24)14-22(28)26-21-10-6-5-9-20(21)25/h3-11H,12-14H2,1-2H3,(H,26,28).
What are the key properties of methyl 5-[[[2-(2-fluoroanilino)-2-oxoethyl]-[(2-fluorophenyl)methyl]amino]methyl]-2-methylfuran-3-carboxylate?
methyl 5-[[[2-(2-fluoroanilino)-2-oxoethyl]-[(2-fluorophenyl)methyl]amino]methyl]-2-methylfuran-3-carboxylate has a molecular weight of 428.44 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[2-(2-fluoroanilino)-2-oxoethyl]-[(2-fluorophenyl)methyl]amino]methyl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 78899845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).