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

C26H25F3N4O5 — CID 131709399

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

1-(3-cyclobutyl-1-methyl-2-oxobenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid (PubChem CID 131709399) has the molecular formula C26H25F3N4O5 and a molecular weight of 530.50 g/mol. Its IUPAC name is 1-(3-cyclobutyl-1-methyl-2-oxobenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid.

Molecular Properties

• Compound Name: 1-(3-cyclobutyl-1-methyl-2-oxobenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid
• PubChem CID: 131709399
• Molecular Formula: C26H25F3N4O5
• Molecular Weight: 530.50 g/mol
• Exact Mass: 530.18
• IUPAC Name: 1-(3-cyclobutyl-1-methyl-2-oxobenzimidazol-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(C3CCC3)c(=O)n4C)C2=O)cccc1C(F)(F)F
• InChI: InChI=1S/C26H25F3N4O5/c1-14-15(5-3-8-19(14)26(27,28)29)12-32-22(34)18(23(35)36)13-31(25(32)38)17-9-10-20-21(11-17)33(16-6-4-7-16)24(37)30(20)2/h3,5,8-11,16,18H,4,6-7,12-13H2,1-2H3,(H,35,36)
• InChIKey: BNRCNEQDWQXBMU-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 104.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.50
LogP ≤ 5	4.06
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-(3-cyclobutyl-1-methyl-2-oxobenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid?

The IUPAC name of 1-(3-cyclobutyl-1-methyl-2-oxobenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid (CID 131709399) is 1-(3-cyclobutyl-1-methyl-2-oxobenzimidazol-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-(3-cyclobutyl-1-methyl-2-oxobenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid?

The canonical SMILES for 1-(3-cyclobutyl-1-methyl-2-oxobenzimidazol-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(C3CCC3)c(=O)n4C)C2=O)cccc1C(F)(F)F.

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

The InChIKey is BNRCNEQDWQXBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N4O5/c1-14-15(5-3-8-19(14)26(27,28)29)12-32-22(34)18(23(35)36)13-31(25(32)38)17-9-10-20-21(11-17)33(16-6-4-7-16)24(37)30(20)2/h3,5,8-11,16,18H,4,6-7,12-13H2,1-2H3,(H,35,36).

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

1-(3-cyclobutyl-1-methyl-2-oxobenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid has a molecular weight of 530.50 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-cyclobutyl-1-methyl-2-oxobenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid is sourced from PubChem (CID 131709399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).