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

C24H22F3N3O6 — CID 138752956

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

3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-diazinane-5-carboxylic acid (PubChem CID 138752956) has the molecular formula C24H22F3N3O6 and a molecular weight of 505.45 g/mol. Its IUPAC name is 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-diazinane-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-diazinane-5-carboxylic acid
• PubChem CID: 138752956
• Molecular Formula: C24H22F3N3O6
• Molecular Weight: 505.45 g/mol
• Exact Mass: 505.15
• IUPAC Name: 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-diazinane-5-carboxylic acid
• SMILES: Cc1c(CN2C(=O)C(C(=O)O)CN(c3ccc(N4CCOCC4=O)cc3)C2=O)cccc1C(F)(F)F
• InChI: InChI=1S/C24H22F3N3O6/c1-14-15(3-2-4-19(14)24(25,26)27)11-30-21(32)18(22(33)34)12-29(23(30)35)17-7-5-16(6-8-17)28-9-10-36-13-20(28)31/h2-8,18H,9-13H2,1H3,(H,33,34)
• InChIKey: BORHDMNBBGHVJU-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 107.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.45
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	1
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-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-diazinane-5-carboxylic acid?

The IUPAC name of 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-diazinane-5-carboxylic acid (CID 138752956) is 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-diazinane-5-carboxylic acid.

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

The canonical SMILES for 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-diazinane-5-carboxylic acid is Cc1c(CN2C(=O)C(C(=O)O)CN(c3ccc(N4CCOCC4=O)cc3)C2=O)cccc1C(F)(F)F.

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

The InChIKey is BORHDMNBBGHVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O6/c1-14-15(3-2-4-19(14)24(25,26)27)11-30-21(32)18(22(33)34)12-29(23(30)35)17-7-5-16(6-8-17)28-9-10-36-13-20(28)31/h2-8,18H,9-13H2,1H3,(H,33,34).

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

3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-diazinane-5-carboxylic acid has a molecular weight of 505.45 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-diazinane-5-carboxylic acid is sourced from PubChem (CID 138752956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).