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

C26H25F3N4O5 — CID 131709396

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

1-[3-(cyclopropylmethyl)-1-methyl-2-oxobenzimidazol-5-yl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid (PubChem CID 131709396) has the molecular formula C26H25F3N4O5 and a molecular weight of 530.50 g/mol. Its IUPAC name is 1-[3-(cyclopropylmethyl)-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-(cyclopropylmethyl)-1-methyl-2-oxobenzimidazol-5-yl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid
• PubChem CID: 131709396
• Molecular Formula: C26H25F3N4O5
• Molecular Weight: 530.50 g/mol
• Exact Mass: 530.18
• IUPAC Name: 1-[3-(cyclopropylmethyl)-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(CC3CC3)c(=O)n4C)C2=O)cccc1C(F)(F)F
• InChI: InChI=1S/C26H25F3N4O5/c1-14-16(4-3-5-19(14)26(27,28)29)12-33-22(34)18(23(35)36)13-31(25(33)38)17-8-9-20-21(10-17)32(11-15-6-7-15)24(37)30(20)2/h3-5,8-10,15,18H,6-7,11-13H2,1-2H3,(H,35,36)
• InChIKey: IQUQJNTURCPBJO-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 104.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.50
LogP ≤ 5	3.75
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-(cyclopropylmethyl)-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-(cyclopropylmethyl)-1-methyl-2-oxobenzimidazol-5-yl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid (CID 131709396) is 1-[3-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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(CC3CC3)c(=O)n4C)C2=O)cccc1C(F)(F)F.

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

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

1-[3-(cyclopropylmethyl)-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 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(cyclopropylmethyl)-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 131709396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).