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

C24H21ClF3N3O5 — CID 131709455

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

3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-(1,3,3-trimethyl-2-oxoindol-6-yl)-1,3-diazinane-5-carboxylic acid (PubChem CID 131709455) has the molecular formula C24H21ClF3N3O5 and a molecular weight of 523.90 g/mol. Its IUPAC name is 3-[[2-chloro-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-chloro-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-(1,3,3-trimethyl-2-oxoindol-6-yl)-1,3-diazinane-5-carboxylic acid
• PubChem CID: 131709455
• Molecular Formula: C24H21ClF3N3O5
• Molecular Weight: 523.90 g/mol
• Exact Mass: 523.11
• IUPAC Name: 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-(1,3,3-trimethyl-2-oxoindol-6-yl)-1,3-diazinane-5-carboxylic acid
• SMILES: CN1C(=O)C(C)(C)c2ccc(N3CC(C(=O)O)C(=O)N(Cc4cccc(C(F)(F)F)c4Cl)C3=O)cc21
• InChI: InChI=1S/C24H21ClF3N3O5/c1-23(2)15-8-7-13(9-17(15)29(3)21(23)35)30-11-14(20(33)34)19(32)31(22(30)36)10-12-5-4-6-16(18(12)25)24(26,27)28/h4-9,14H,10-11H2,1-3H3,(H,33,34)
• InChIKey: FVVMILCOIKLFHS-UHFFFAOYSA-N
• XLogP: 4.28
• 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	523.90
LogP ≤ 5	4.28
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-chloro-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-chloro-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-(1,3,3-trimethyl-2-oxoindol-6-yl)-1,3-diazinane-5-carboxylic acid (CID 131709455) is 3-[[2-chloro-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-chloro-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-chloro-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-(1,3,3-trimethyl-2-oxoindol-6-yl)-1,3-diazinane-5-carboxylic acid is CN1C(=O)C(C)(C)c2ccc(N3CC(C(=O)O)C(=O)N(Cc4cccc(C(F)(F)F)c4Cl)C3=O)cc21.

What is the InChIKey of 3-[[2-chloro-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 FVVMILCOIKLFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3N3O5/c1-23(2)15-8-7-13(9-17(15)29(3)21(23)35)30-11-14(20(33)34)19(32)31(22(30)36)10-12-5-4-6-16(18(12)25)24(26,27)28/h4-9,14H,10-11H2,1-3H3,(H,33,34).

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

3-[[2-chloro-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 523.90 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-chloro-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 131709455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).