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

C23H19ClF3N3O6 — CID 131709450

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

3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-hydroxy-1,3-dimethyl-2-oxoindol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid (PubChem CID 131709450) has the molecular formula C23H19ClF3N3O6 and a molecular weight of 525.87 g/mol. Its IUPAC name is 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-hydroxy-1,3-dimethyl-2-oxoindol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-hydroxy-1,3-dimethyl-2-oxoindol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid
• PubChem CID: 131709450
• Molecular Formula: C23H19ClF3N3O6
• Molecular Weight: 525.87 g/mol
• Exact Mass: 525.09
• IUPAC Name: 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-hydroxy-1,3-dimethyl-2-oxoindol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid
• SMILES: CN1C(=O)C(C)(O)c2cc(N3CC(C(=O)O)C(=O)N(Cc4cccc(C(F)(F)F)c4Cl)C3=O)ccc21
• InChI: InChI=1S/C23H19ClF3N3O6/c1-22(36)15-8-12(6-7-16(15)28(2)20(22)34)29-10-13(19(32)33)18(31)30(21(29)35)9-11-4-3-5-14(17(11)24)23(25,26)27/h3-8,13,36H,9-10H2,1-2H3,(H,32,33)
• InChIKey: VLYXFAOTUIEBRQ-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 118.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.87
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	2
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 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-hydroxy-1,3-dimethyl-2-oxoindol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid?

The IUPAC name of 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-hydroxy-1,3-dimethyl-2-oxoindol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid (CID 131709450) is 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-hydroxy-1,3-dimethyl-2-oxoindol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid.

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

The canonical SMILES for 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-hydroxy-1,3-dimethyl-2-oxoindol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid is CN1C(=O)C(C)(O)c2cc(N3CC(C(=O)O)C(=O)N(Cc4cccc(C(F)(F)F)c4Cl)C3=O)ccc21.

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

The InChIKey is VLYXFAOTUIEBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3N3O6/c1-22(36)15-8-12(6-7-16(15)28(2)20(22)34)29-10-13(19(32)33)18(31)30(21(29)35)9-11-4-3-5-14(17(11)24)23(25,26)27/h3-8,13,36H,9-10H2,1-2H3,(H,32,33).

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

3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-hydroxy-1,3-dimethyl-2-oxoindol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid has a molecular weight of 525.87 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-hydroxy-1,3-dimethyl-2-oxoindol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid is sourced from PubChem (CID 131709450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).