1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-3-[(1S)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylic acid

C24H21F3N4O5 — CID 131709383

About 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-3-[(1S)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylic acid

1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-3-[(1S)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylic acid (PubChem CID 131709383) has the molecular formula C24H21F3N4O5 and a molecular weight of 502.45 g/mol. Its IUPAC name is 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-3-[(1S)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylic acid.

Molecular Properties

• Compound Name: 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-3-[(1S)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylic acid
• PubChem CID: 131709383
• Molecular Formula: C24H21F3N4O5
• Molecular Weight: 502.45 g/mol
• Exact Mass: 502.15
• IUPAC Name: 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-3-[(1S)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylic acid
• SMILES: Cn1c(=O)n(C)c2cc(N3CC(C(=O)O)C(=O)N([C@H]4CCc5c4cccc5C(F)(F)F)C3=O)ccc21
• InChI: InChI=1S/C24H21F3N4O5/c1-28-18-8-6-12(10-19(18)29(2)22(28)35)30-11-15(21(33)34)20(32)31(23(30)36)17-9-7-13-14(17)4-3-5-16(13)24(25,26)27/h3-6,8,10,15,17H,7,9,11H2,1-2H3,(H,33,34)/t15?,17-/m0/s1
• InChIKey: AUHLIWMQCCAMGI-LWKPJOBUSA-N
• XLogP: 3.05
• TPSA: 104.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.45
LogP ≤ 5	3.05
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-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-3-[(1S)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylic acid?

The IUPAC name of 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-3-[(1S)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylic acid (CID 131709383) is 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-3-[(1S)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylic acid.

What is the SMILES notation for 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-3-[(1S)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylic acid?

The canonical SMILES for 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-3-[(1S)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylic acid is Cn1c(=O)n(C)c2cc(N3CC(C(=O)O)C(=O)N([C@H]4CCc5c4cccc5C(F)(F)F)C3=O)ccc21.

What is the InChIKey of 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-3-[(1S)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylic acid?

The InChIKey is AUHLIWMQCCAMGI-LWKPJOBUSA-N. The full InChI is InChI=1S/C24H21F3N4O5/c1-28-18-8-6-12(10-19(18)29(2)22(28)35)30-11-15(21(33)34)20(32)31(23(30)36)17-9-7-13-14(17)4-3-5-16(13)24(25,26)27/h3-6,8,10,15,17H,7,9,11H2,1-2H3,(H,33,34)/t15?,17-/m0/s1.

What are the key properties of 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-3-[(1S)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylic acid?

1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-3-[(1S)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylic acid has a molecular weight of 502.45 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-3-[(1S)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylic acid is sourced from PubChem (CID 131709383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).