3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-(1,3,3-trimethyl-2-oxoindol-6-yl)-1,3-diazinane-5-carboxylic acid

C25H24F3N3O5 — CID 131709454

About 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-(1,3,3-trimethyl-2-oxoindol-6-yl)-1,3-diazinane-5-carboxylic acid

3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-(1,3,3-trimethyl-2-oxoindol-6-yl)-1,3-diazinane-5-carboxylic acid (PubChem CID 131709454) has the molecular formula C25H24F3N3O5 and a molecular weight of 503.48 g/mol. Its IUPAC name is 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-(1,3,3-trimethyl-2-oxoindol-6-yl)-1,3-diazinane-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-(1,3,3-trimethyl-2-oxoindol-6-yl)-1,3-diazinane-5-carboxylic acid
• PubChem CID: 131709454
• Molecular Formula: C25H24F3N3O5
• Molecular Weight: 503.48 g/mol
• Exact Mass: 503.17
• IUPAC Name: 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-(1,3,3-trimethyl-2-oxoindol-6-yl)-1,3-diazinane-5-carboxylic acid
• SMILES: Cc1c(CN2C(=O)C(C(=O)O)CN(c3ccc4c(c3)N(C)C(=O)C4(C)C)C2=O)cccc1C(F)(F)F
• InChI: InChI=1S/C25H24F3N3O5/c1-13-14(6-5-7-17(13)25(26,27)28)11-31-20(32)16(21(33)34)12-30(23(31)36)15-8-9-18-19(10-15)29(4)22(35)24(18,2)3/h5-10,16H,11-12H2,1-4H3,(H,33,34)
• InChIKey: VCVLDBIBJVPEEA-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 98.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.48
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-(1,3,3-trimethyl-2-oxoindol-6-yl)-1,3-diazinane-5-carboxylic acid?

The IUPAC name of 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-(1,3,3-trimethyl-2-oxoindol-6-yl)-1,3-diazinane-5-carboxylic acid (CID 131709454) is 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-(1,3,3-trimethyl-2-oxoindol-6-yl)-1,3-diazinane-5-carboxylic acid.

What is the SMILES notation for 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-(1,3,3-trimethyl-2-oxoindol-6-yl)-1,3-diazinane-5-carboxylic acid?

The canonical SMILES for 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-(1,3,3-trimethyl-2-oxoindol-6-yl)-1,3-diazinane-5-carboxylic acid is Cc1c(CN2C(=O)C(C(=O)O)CN(c3ccc4c(c3)N(C)C(=O)C4(C)C)C2=O)cccc1C(F)(F)F.

What is the InChIKey of 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-(1,3,3-trimethyl-2-oxoindol-6-yl)-1,3-diazinane-5-carboxylic acid?

The InChIKey is VCVLDBIBJVPEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3O5/c1-13-14(6-5-7-17(13)25(26,27)28)11-31-20(32)16(21(33)34)12-30(23(31)36)15-8-9-18-19(10-15)29(4)22(35)24(18,2)3/h5-10,16H,11-12H2,1-4H3,(H,33,34).

What are the key properties of 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-(1,3,3-trimethyl-2-oxoindol-6-yl)-1,3-diazinane-5-carboxylic acid?

3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-(1,3,3-trimethyl-2-oxoindol-6-yl)-1,3-diazinane-5-carboxylic acid has a molecular weight of 503.48 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-(1,3,3-trimethyl-2-oxoindol-6-yl)-1,3-diazinane-5-carboxylic acid is sourced from PubChem (CID 131709454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).