1,3-dimethoxy-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea;5,5-dimethyl-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-1,2-oxazolidin-3-one

C28H27F6N7O7 — CID 175459494

About 1,3-dimethoxy-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea;5,5-dimethyl-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-1,2-oxazolidin-3-one

1,3-dimethoxy-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea;5,5-dimethyl-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-1,2-oxazolidin-3-one (PubChem CID 175459494) has the molecular formula C28H27F6N7O7 and a molecular weight of 687.55 g/mol. Its IUPAC name is 1,3-dimethoxy-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea;5,5-dimethyl-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-1,2-oxazolidin-3-one.

Molecular Properties

• Compound Name: 1,3-dimethoxy-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea;5,5-dimethyl-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-1,2-oxazolidin-3-one
• PubChem CID: 175459494
• Molecular Formula: C28H27F6N7O7
• Molecular Weight: 687.55 g/mol
• Exact Mass: 687.19
• IUPAC Name: 1,3-dimethoxy-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea;5,5-dimethyl-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-1,2-oxazolidin-3-one
• SMILES: CC1(C)CC(=O)N(Cc2ccc(-c3noc(C(F)(F)F)n3)cc2)O1.CONC(=O)N(Cc1ccc(-c2noc(C(F)(F)F)n2)cc1)OC
• InChI: InChI=1S/C15H14F3N3O3.C13H13F3N4O4/c1-14(2)7-11(22)21(24-14)8-9-3-5-10(6-4-9)12-19-13(23-20-12)15(16,17)18;1-22-19-12(21)20(23-2)7-8-3-5-9(6-4-8)10-17-11(24-18-10)13(14,15)16/h3-6H,7-8H2,1-2H3;3-6H,7H2,1-2H3,(H,19,21)
• InChIKey: OZXOQJFXGSKFPO-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 158.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	687.55
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethoxy-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea;5,5-dimethyl-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-1,2-oxazolidin-3-one?

The IUPAC name of 1,3-dimethoxy-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea;5,5-dimethyl-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-1,2-oxazolidin-3-one (CID 175459494) is 1,3-dimethoxy-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea;5,5-dimethyl-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-1,2-oxazolidin-3-one.

What is the SMILES notation for 1,3-dimethoxy-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea;5,5-dimethyl-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-1,2-oxazolidin-3-one?

The canonical SMILES for 1,3-dimethoxy-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea;5,5-dimethyl-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-1,2-oxazolidin-3-one is CC1(C)CC(=O)N(Cc2ccc(-c3noc(C(F)(F)F)n3)cc2)O1.CONC(=O)N(Cc1ccc(-c2noc(C(F)(F)F)n2)cc1)OC.

What is the InChIKey of 1,3-dimethoxy-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea;5,5-dimethyl-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-1,2-oxazolidin-3-one?

The InChIKey is OZXOQJFXGSKFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O3.C13H13F3N4O4/c1-14(2)7-11(22)21(24-14)8-9-3-5-10(6-4-9)12-19-13(23-20-12)15(16,17)18;1-22-19-12(21)20(23-2)7-8-3-5-9(6-4-8)10-17-11(24-18-10)13(14,15)16/h3-6H,7-8H2,1-2H3;3-6H,7H2,1-2H3,(H,19,21).

What are the key properties of 1,3-dimethoxy-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea;5,5-dimethyl-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-1,2-oxazolidin-3-one?

1,3-dimethoxy-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea;5,5-dimethyl-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-1,2-oxazolidin-3-one has a molecular weight of 687.55 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dimethoxy-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea;5,5-dimethyl-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-1,2-oxazolidin-3-one is sourced from PubChem (CID 175459494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).