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

C25H23ClF3N3O6 — CID 131709334

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

ethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-hydroxy-1,3-dimethyl-2-oxoindol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate (PubChem CID 131709334) has the molecular formula C25H23ClF3N3O6 and a molecular weight of 553.92 g/mol. Its IUPAC name is ethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-hydroxy-1,3-dimethyl-2-oxoindol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-hydroxy-1,3-dimethyl-2-oxoindol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate
• PubChem CID: 131709334
• Molecular Formula: C25H23ClF3N3O6
• Molecular Weight: 553.92 g/mol
• Exact Mass: 553.12
• IUPAC Name: ethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-hydroxy-1,3-dimethyl-2-oxoindol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate
• SMILES: CCOC(=O)C1CN(c2ccc3c(c2)C(C)(O)C(=O)N3C)C(=O)N(Cc2cccc(C(F)(F)F)c2Cl)C1=O
• InChI: InChI=1S/C25H23ClF3N3O6/c1-4-38-21(34)15-12-31(14-8-9-18-17(10-14)24(2,37)22(35)30(18)3)23(36)32(20(15)33)11-13-6-5-7-16(19(13)26)25(27,28)29/h5-10,15,37H,4,11-12H2,1-3H3
• InChIKey: SBFVPOPOFIPBCY-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 107.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.92
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-hydroxy-1,3-dimethyl-2-oxoindol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate?

The IUPAC name of ethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-hydroxy-1,3-dimethyl-2-oxoindol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate (CID 131709334) is ethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-hydroxy-1,3-dimethyl-2-oxoindol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate.

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

The canonical SMILES for ethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-hydroxy-1,3-dimethyl-2-oxoindol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate is CCOC(=O)C1CN(c2ccc3c(c2)C(C)(O)C(=O)N3C)C(=O)N(Cc2cccc(C(F)(F)F)c2Cl)C1=O.

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

The InChIKey is SBFVPOPOFIPBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF3N3O6/c1-4-38-21(34)15-12-31(14-8-9-18-17(10-14)24(2,37)22(35)30(18)3)23(36)32(20(15)33)11-13-6-5-7-16(19(13)26)25(27,28)29/h5-10,15,37H,4,11-12H2,1-3H3.

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

ethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-hydroxy-1,3-dimethyl-2-oxoindol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate has a molecular weight of 553.92 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-hydroxy-1,3-dimethyl-2-oxoindol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 131709334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).