[3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-(1,3,3-trimethyl-2-oxoindol-5-yl)pyrimidin-5-yl] hydrogen carbonate

C24H19F4N3O6 — CID 121248542

About [3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-(1,3,3-trimethyl-2-oxoindol-5-yl)pyrimidin-5-yl] hydrogen carbonate

[3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-(1,3,3-trimethyl-2-oxoindol-5-yl)pyrimidin-5-yl] hydrogen carbonate (PubChem CID 121248542) has the molecular formula C24H19F4N3O6 and a molecular weight of 521.42 g/mol. Its IUPAC name is [3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-(1,3,3-trimethyl-2-oxoindol-5-yl)pyrimidin-5-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-(1,3,3-trimethyl-2-oxoindol-5-yl)pyrimidin-5-yl] hydrogen carbonate
• PubChem CID: 121248542
• Molecular Formula: C24H19F4N3O6
• Molecular Weight: 521.42 g/mol
• Exact Mass: 521.12
• IUPAC Name: [3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-(1,3,3-trimethyl-2-oxoindol-5-yl)pyrimidin-5-yl] hydrogen carbonate
• SMILES: CN1C(=O)C(C)(C)c2cc(-n3cc(OC(=O)O)c(=O)n(Cc4cccc(F)c4C(F)(F)F)c3=O)ccc21
• InChI: InChI=1S/C24H19F4N3O6/c1-23(2)14-9-13(7-8-16(14)29(3)20(23)33)30-11-17(37-22(35)36)19(32)31(21(30)34)10-12-5-4-6-15(25)18(12)24(26,27)28/h4-9,11H,10H2,1-3H3,(H,35,36)
• InChIKey: IWCOJUJMSCVJHF-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 110.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.42
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-(1,3,3-trimethyl-2-oxoindol-5-yl)pyrimidin-5-yl] hydrogen carbonate?

The IUPAC name of [3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-(1,3,3-trimethyl-2-oxoindol-5-yl)pyrimidin-5-yl] hydrogen carbonate (CID 121248542) is [3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-(1,3,3-trimethyl-2-oxoindol-5-yl)pyrimidin-5-yl] hydrogen carbonate.

What is the SMILES notation for [3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-(1,3,3-trimethyl-2-oxoindol-5-yl)pyrimidin-5-yl] hydrogen carbonate?

The canonical SMILES for [3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-(1,3,3-trimethyl-2-oxoindol-5-yl)pyrimidin-5-yl] hydrogen carbonate is CN1C(=O)C(C)(C)c2cc(-n3cc(OC(=O)O)c(=O)n(Cc4cccc(F)c4C(F)(F)F)c3=O)ccc21.

What is the InChIKey of [3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-(1,3,3-trimethyl-2-oxoindol-5-yl)pyrimidin-5-yl] hydrogen carbonate?

The InChIKey is IWCOJUJMSCVJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F4N3O6/c1-23(2)14-9-13(7-8-16(14)29(3)20(23)33)30-11-17(37-22(35)36)19(32)31(21(30)34)10-12-5-4-6-15(25)18(12)24(26,27)28/h4-9,11H,10H2,1-3H3,(H,35,36).

What are the key properties of [3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-(1,3,3-trimethyl-2-oxoindol-5-yl)pyrimidin-5-yl] hydrogen carbonate?

[3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-(1,3,3-trimethyl-2-oxoindol-5-yl)pyrimidin-5-yl] hydrogen carbonate has a molecular weight of 521.42 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-(1,3,3-trimethyl-2-oxoindol-5-yl)pyrimidin-5-yl] hydrogen carbonate is sourced from PubChem (CID 121248542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).