ethyl 1-[3-chloro-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylate

C26H23ClF3N3O6 — CID 138752994

About ethyl 1-[3-chloro-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylate

ethyl 1-[3-chloro-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylate (PubChem CID 138752994) has the molecular formula C26H23ClF3N3O6 and a molecular weight of 565.93 g/mol. Its IUPAC name is ethyl 1-[3-chloro-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-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-[3-chloro-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylate
• PubChem CID: 138752994
• Molecular Formula: C26H23ClF3N3O6
• Molecular Weight: 565.93 g/mol
• Exact Mass: 565.12
• IUPAC Name: ethyl 1-[3-chloro-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylate
• SMILES: CCOC(=O)C1CN(c2ccc(N3CCOC3=O)c(Cl)c2)C(=O)N([C@@H]2CCc3c2cccc3C(F)(F)F)C1=O
• InChI: InChI=1S/C26H23ClF3N3O6/c1-2-38-23(35)17-13-32(14-6-8-21(19(27)12-14)31-10-11-39-25(31)37)24(36)33(22(17)34)20-9-7-15-16(20)4-3-5-18(15)26(28,29)30/h3-6,8,12,17,20H,2,7,9-11,13H2,1H3/t17?,20-/m1/s1
• InChIKey: PQAGFGXFJUYEBC-UUSAFJCLSA-N
• XLogP: 4.95
• TPSA: 96.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.93
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	0
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 ethyl 1-[3-chloro-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-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-[3-chloro-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylate (CID 138752994) is ethyl 1-[3-chloro-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-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-[3-chloro-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-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-[3-chloro-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylate is CCOC(=O)C1CN(c2ccc(N3CCOC3=O)c(Cl)c2)C(=O)N([C@@H]2CCc3c2cccc3C(F)(F)F)C1=O.

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

The InChIKey is PQAGFGXFJUYEBC-UUSAFJCLSA-N. The full InChI is InChI=1S/C26H23ClF3N3O6/c1-2-38-23(35)17-13-32(14-6-8-21(19(27)12-14)31-10-11-39-25(31)37)24(36)33(22(17)34)20-9-7-15-16(20)4-3-5-18(15)26(28,29)30/h3-6,8,12,17,20H,2,7,9-11,13H2,1H3/t17?,20-/m1/s1.

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

ethyl 1-[3-chloro-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylate has a molecular weight of 565.93 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[3-chloro-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 138752994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).