methyl 2-[2-fluoro-3-[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2,4-dioxopyrimidin-5-yl]phenoxy]acetate

C35H34F5N3O7 — CID 175028394

About methyl 2-[2-fluoro-3-[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2,4-dioxopyrimidin-5-yl]phenoxy]acetate

methyl 2-[2-fluoro-3-[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2,4-dioxopyrimidin-5-yl]phenoxy]acetate (PubChem CID 175028394) has the molecular formula C35H34F5N3O7 and a molecular weight of 703.66 g/mol. Its IUPAC name is methyl 2-[2-fluoro-3-[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2,4-dioxopyrimidin-5-yl]phenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-fluoro-3-[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2,4-dioxopyrimidin-5-yl]phenoxy]acetate
• PubChem CID: 175028394
• Molecular Formula: C35H34F5N3O7
• Molecular Weight: 703.66 g/mol
• Exact Mass: 703.23
• IUPAC Name: methyl 2-[2-fluoro-3-[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2,4-dioxopyrimidin-5-yl]phenoxy]acetate
• SMILES: COC(=O)COc1cccc(-c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(CC(NC(=O)OC(C)(C)C)c3ccccc3)c2=O)c1F
• InChI: InChI=1S/C35H34F5N3O7/c1-20-29(22-13-9-16-27(30(22)37)49-19-28(44)48-5)31(45)43(18-26(21-11-7-6-8-12-21)41-32(46)50-34(2,3)4)33(47)42(20)17-23-24(35(38,39)40)14-10-15-25(23)36/h6-16,26H,17-19H2,1-5H3,(H,41,46)
• InChIKey: FCEAVKORRSWSJV-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 117.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.66
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-fluoro-3-[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2,4-dioxopyrimidin-5-yl]phenoxy]acetate?

The IUPAC name of methyl 2-[2-fluoro-3-[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2,4-dioxopyrimidin-5-yl]phenoxy]acetate (CID 175028394) is methyl 2-[2-fluoro-3-[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2,4-dioxopyrimidin-5-yl]phenoxy]acetate.

What is the SMILES notation for methyl 2-[2-fluoro-3-[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2,4-dioxopyrimidin-5-yl]phenoxy]acetate?

The canonical SMILES for methyl 2-[2-fluoro-3-[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2,4-dioxopyrimidin-5-yl]phenoxy]acetate is COC(=O)COc1cccc(-c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(CC(NC(=O)OC(C)(C)C)c3ccccc3)c2=O)c1F.

What is the InChIKey of methyl 2-[2-fluoro-3-[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2,4-dioxopyrimidin-5-yl]phenoxy]acetate?

The InChIKey is FCEAVKORRSWSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F5N3O7/c1-20-29(22-13-9-16-27(30(22)37)49-19-28(44)48-5)31(45)43(18-26(21-11-7-6-8-12-21)41-32(46)50-34(2,3)4)33(47)42(20)17-23-24(35(38,39)40)14-10-15-25(23)36/h6-16,26H,17-19H2,1-5H3,(H,41,46).

What are the key properties of methyl 2-[2-fluoro-3-[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2,4-dioxopyrimidin-5-yl]phenoxy]acetate?

methyl 2-[2-fluoro-3-[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2,4-dioxopyrimidin-5-yl]phenoxy]acetate has a molecular weight of 703.66 g/mol, XLogP of 6.15, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-fluoro-3-[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2,4-dioxopyrimidin-5-yl]phenoxy]acetate is sourced from PubChem (CID 175028394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).