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

C22H19F3N4O5 — CID 131709431

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

1-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid (PubChem CID 131709431) has the molecular formula C22H19F3N4O5 and a molecular weight of 476.41 g/mol. Its IUPAC name is 1-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid.

Molecular Properties

• Compound Name: 1-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid
• PubChem CID: 131709431
• Molecular Formula: C22H19F3N4O5
• Molecular Weight: 476.41 g/mol
• Exact Mass: 476.13
• IUPAC Name: 1-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid
• SMILES: Cc1c(CN2C(=O)C(C(=O)O)CN(c3ccc4c(c3)[nH]c(=O)n4C)C2=O)cccc1C(F)(F)F
• InChI: InChI=1S/C22H19F3N4O5/c1-11-12(4-3-5-15(11)22(23,24)25)9-29-18(30)14(19(31)32)10-28(21(29)34)13-6-7-17-16(8-13)26-20(33)27(17)2/h3-8,14H,9-10H2,1-2H3,(H,26,33)(H,31,32)
• InChIKey: UPTCAAGNMIXJNN-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 115.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.41
LogP ≤ 5	2.86
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-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid?

The IUPAC name of 1-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid (CID 131709431) is 1-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid.

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

The canonical SMILES for 1-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid is Cc1c(CN2C(=O)C(C(=O)O)CN(c3ccc4c(c3)[nH]c(=O)n4C)C2=O)cccc1C(F)(F)F.

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

The InChIKey is UPTCAAGNMIXJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O5/c1-11-12(4-3-5-15(11)22(23,24)25)9-29-18(30)14(19(31)32)10-28(21(29)34)13-6-7-17-16(8-13)26-20(33)27(17)2/h3-8,14H,9-10H2,1-2H3,(H,26,33)(H,31,32).

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

1-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid has a molecular weight of 476.41 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid is sourced from PubChem (CID 131709431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).