ethyl 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3-diazinane-5-carboxylate

C27H28F3N3O5 — CID 131709331

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

ethyl 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3-diazinane-5-carboxylate (PubChem CID 131709331) has the molecular formula C27H28F3N3O5 and a molecular weight of 531.53 g/mol. Its IUPAC name is ethyl 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3-diazinane-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3-diazinane-5-carboxylate
• PubChem CID: 131709331
• Molecular Formula: C27H28F3N3O5
• Molecular Weight: 531.53 g/mol
• Exact Mass: 531.20
• IUPAC Name: ethyl 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3-diazinane-5-carboxylate
• SMILES: CCOC(=O)C1CN(c2ccc3c(c2)C(C)(C)C(=O)N3C)C(=O)N(Cc2cccc(C(F)(F)F)c2C)C1=O
• InChI: InChI=1S/C27H28F3N3O5/c1-6-38-23(35)18-14-32(17-10-11-21-20(12-17)26(3,4)24(36)31(21)5)25(37)33(22(18)34)13-16-8-7-9-19(15(16)2)27(28,29)30/h7-12,18H,6,13-14H2,1-5H3
• InChIKey: JCEWTACXWAXGMZ-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 87.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.53
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3-diazinane-5-carboxylate (CID 131709331) is ethyl 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3-diazinane-5-carboxylate.

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

The canonical SMILES for ethyl 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3-diazinane-5-carboxylate is CCOC(=O)C1CN(c2ccc3c(c2)C(C)(C)C(=O)N3C)C(=O)N(Cc2cccc(C(F)(F)F)c2C)C1=O.

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

The InChIKey is JCEWTACXWAXGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N3O5/c1-6-38-23(35)18-14-32(17-10-11-21-20(12-17)26(3,4)24(36)31(21)5)25(37)33(22(18)34)13-16-8-7-9-19(15(16)2)27(28,29)30/h7-12,18H,6,13-14H2,1-5H3.

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

ethyl 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3-diazinane-5-carboxylate has a molecular weight of 531.53 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 131709331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).