ethyl 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylate

C26H25F3N4O5 — CID 131709304

About ethyl 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylate

ethyl 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylate (PubChem CID 131709304) has the molecular formula C26H25F3N4O5 and a molecular weight of 530.50 g/mol. Its IUPAC name is ethyl 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylate
• PubChem CID: 131709304
• Molecular Formula: C26H25F3N4O5
• Molecular Weight: 530.50 g/mol
• Exact Mass: 530.18
• IUPAC Name: ethyl 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylate
• SMILES: CCOC(=O)C1CN(c2ccc3c(c2)n(C)c(=O)n3C)C(=O)N([C@@H]2CCc3c2cccc3C(F)(F)F)C1=O
• InChI: InChI=1S/C26H25F3N4O5/c1-4-38-23(35)17-13-32(14-8-10-20-21(12-14)31(3)24(36)30(20)2)25(37)33(22(17)34)19-11-9-15-16(19)6-5-7-18(15)26(27,28)29/h5-8,10,12,17,19H,4,9,11,13H2,1-3H3/t17?,19-/m1/s1
• InChIKey: AUZBREIXYOUUAT-WHCXFUJUSA-N
• XLogP: 3.53
• TPSA: 93.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.50
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	0
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 ethyl 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylate?

The IUPAC name of ethyl 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylate (CID 131709304) is ethyl 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylate.

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

The canonical SMILES for ethyl 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylate is CCOC(=O)C1CN(c2ccc3c(c2)n(C)c(=O)n3C)C(=O)N([C@@H]2CCc3c2cccc3C(F)(F)F)C1=O.

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

The InChIKey is AUZBREIXYOUUAT-WHCXFUJUSA-N. The full InChI is InChI=1S/C26H25F3N4O5/c1-4-38-23(35)17-13-32(14-8-10-20-21(12-14)31(3)24(36)30(20)2)25(37)33(22(17)34)19-11-9-15-16(19)6-5-7-18(15)26(27,28)29/h5-8,10,12,17,19H,4,9,11,13H2,1-3H3/t17?,19-/m1/s1.

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

ethyl 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylate has a molecular weight of 530.50 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 131709304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).