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

C22H20F3N3O6 — CID 138753038

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

1-[4-(methoxycarbonylamino)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid (PubChem CID 138753038) has the molecular formula C22H20F3N3O6 and a molecular weight of 479.41 g/mol. Its IUPAC name is 1-[4-(methoxycarbonylamino)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-(methoxycarbonylamino)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid
• PubChem CID: 138753038
• Molecular Formula: C22H20F3N3O6
• Molecular Weight: 479.41 g/mol
• Exact Mass: 479.13
• IUPAC Name: 1-[4-(methoxycarbonylamino)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid
• SMILES: COC(=O)Nc1ccc(N2CC(C(=O)O)C(=O)N(Cc3cccc(C(F)(F)F)c3C)C2=O)cc1
• InChI: InChI=1S/C22H20F3N3O6/c1-12-13(4-3-5-17(12)22(23,24)25)10-28-18(29)16(19(30)31)11-27(21(28)33)15-8-6-14(7-9-15)26-20(32)34-2/h3-9,16H,10-11H2,1-2H3,(H,26,32)(H,30,31)
• InChIKey: AAVBZJSMGGNLHE-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 116.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.41
LogP ≤ 5	3.86
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 1-[4-(methoxycarbonylamino)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid?

The IUPAC name of 1-[4-(methoxycarbonylamino)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid (CID 138753038) is 1-[4-(methoxycarbonylamino)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid.

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

The canonical SMILES for 1-[4-(methoxycarbonylamino)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid is COC(=O)Nc1ccc(N2CC(C(=O)O)C(=O)N(Cc3cccc(C(F)(F)F)c3C)C2=O)cc1.

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

The InChIKey is AAVBZJSMGGNLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O6/c1-12-13(4-3-5-17(12)22(23,24)25)10-28-18(29)16(19(30)31)11-27(21(28)33)15-8-6-14(7-9-15)26-20(32)34-2/h3-9,16H,10-11H2,1-2H3,(H,26,32)(H,30,31).

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

1-[4-(methoxycarbonylamino)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid has a molecular weight of 479.41 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(methoxycarbonylamino)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid is sourced from PubChem (CID 138753038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).