1-[1-methyl-2-oxo-3-(3,3,3-trifluoro-2-hydroxypropyl)benzimidazol-5-yl]-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylic acid

C26H22F6N4O6 — CID 131709491

About 1-[1-methyl-2-oxo-3-(3,3,3-trifluoro-2-hydroxypropyl)benzimidazol-5-yl]-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylic acid

1-[1-methyl-2-oxo-3-(3,3,3-trifluoro-2-hydroxypropyl)benzimidazol-5-yl]-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylic acid (PubChem CID 131709491) has the molecular formula C26H22F6N4O6 and a molecular weight of 600.47 g/mol. Its IUPAC name is 1-[1-methyl-2-oxo-3-(3,3,3-trifluoro-2-hydroxypropyl)benzimidazol-5-yl]-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylic acid.

Molecular Properties

• Compound Name: 1-[1-methyl-2-oxo-3-(3,3,3-trifluoro-2-hydroxypropyl)benzimidazol-5-yl]-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylic acid
• PubChem CID: 131709491
• Molecular Formula: C26H22F6N4O6
• Molecular Weight: 600.47 g/mol
• Exact Mass: 600.14
• IUPAC Name: 1-[1-methyl-2-oxo-3-(3,3,3-trifluoro-2-hydroxypropyl)benzimidazol-5-yl]-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylic acid
• SMILES: Cn1c(=O)n(CC(O)C(F)(F)F)c2cc(N3CC(C(=O)O)C(=O)N([C@@H]4CCc5c4cccc5C(F)(F)F)C3=O)ccc21
• InChI: InChI=1S/C26H22F6N4O6/c1-33-18-7-5-12(9-19(18)35(23(33)41)11-20(37)26(30,31)32)34-10-15(22(39)40)21(38)36(24(34)42)17-8-6-13-14(17)3-2-4-16(13)25(27,28)29/h2-5,7,9,15,17,20,37H,6,8,10-11H2,1H3,(H,39,40)/t15?,17-,20?/m1/s1
• InChIKey: FHSDFSVCFSJLQA-RYZJOYRSSA-N
• XLogP: 3.44
• TPSA: 125.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.47
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(3,3,3-trifluoro-2-hydroxypropyl)benzimidazol-5-yl]-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylic acid?

The IUPAC name of 1-[1-methyl-2-oxo-3-(3,3,3-trifluoro-2-hydroxypropyl)benzimidazol-5-yl]-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylic acid (CID 131709491) is 1-[1-methyl-2-oxo-3-(3,3,3-trifluoro-2-hydroxypropyl)benzimidazol-5-yl]-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylic acid.

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

The canonical SMILES for 1-[1-methyl-2-oxo-3-(3,3,3-trifluoro-2-hydroxypropyl)benzimidazol-5-yl]-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylic acid is Cn1c(=O)n(CC(O)C(F)(F)F)c2cc(N3CC(C(=O)O)C(=O)N([C@@H]4CCc5c4cccc5C(F)(F)F)C3=O)ccc21.

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

The InChIKey is FHSDFSVCFSJLQA-RYZJOYRSSA-N. The full InChI is InChI=1S/C26H22F6N4O6/c1-33-18-7-5-12(9-19(18)35(23(33)41)11-20(37)26(30,31)32)34-10-15(22(39)40)21(38)36(24(34)42)17-8-6-13-14(17)3-2-4-16(13)25(27,28)29/h2-5,7,9,15,17,20,37H,6,8,10-11H2,1H3,(H,39,40)/t15?,17-,20?/m1/s1.

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

1-[1-methyl-2-oxo-3-(3,3,3-trifluoro-2-hydroxypropyl)benzimidazol-5-yl]-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylic acid has a molecular weight of 600.47 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-methyl-2-oxo-3-(3,3,3-trifluoro-2-hydroxypropyl)benzimidazol-5-yl]-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylic acid is sourced from PubChem (CID 131709491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).