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

C25H25F3N4O5 — CID 131709401

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

1-(1-methyl-2-oxo-3-propan-2-ylbenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid (PubChem CID 131709401) has the molecular formula C25H25F3N4O5 and a molecular weight of 518.49 g/mol. Its IUPAC name is 1-(1-methyl-2-oxo-3-propan-2-ylbenzimidazol-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-3-propan-2-ylbenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid
• PubChem CID: 131709401
• Molecular Formula: C25H25F3N4O5
• Molecular Weight: 518.49 g/mol
• Exact Mass: 518.18
• IUPAC Name: 1-(1-methyl-2-oxo-3-propan-2-ylbenzimidazol-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)n(C(C)C)c(=O)n4C)C2=O)cccc1C(F)(F)F
• InChI: InChI=1S/C25H25F3N4O5/c1-13(2)32-20-10-16(8-9-19(20)29(4)23(32)36)30-12-17(22(34)35)21(33)31(24(30)37)11-15-6-5-7-18(14(15)3)25(26,27)28/h5-10,13,17H,11-12H2,1-4H3,(H,34,35)
• InChIKey: FSOCKLHZQKDGHC-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 104.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.49
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-3-propan-2-ylbenzimidazol-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-3-propan-2-ylbenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid (CID 131709401) is 1-(1-methyl-2-oxo-3-propan-2-ylbenzimidazol-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-3-propan-2-ylbenzimidazol-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-3-propan-2-ylbenzimidazol-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)n(C(C)C)c(=O)n4C)C2=O)cccc1C(F)(F)F.

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

The InChIKey is FSOCKLHZQKDGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O5/c1-13(2)32-20-10-16(8-9-19(20)29(4)23(32)36)30-12-17(22(34)35)21(33)31(24(30)37)11-15-6-5-7-18(14(15)3)25(26,27)28/h5-10,13,17H,11-12H2,1-4H3,(H,34,35).

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

1-(1-methyl-2-oxo-3-propan-2-ylbenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid has a molecular weight of 518.49 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-methyl-2-oxo-3-propan-2-ylbenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid is sourced from PubChem (CID 131709401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).