2-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]acetamide

C25H18F6N2O5 — CID 58307267

About 2-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]acetamide

2-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]acetamide (PubChem CID 58307267) has the molecular formula C25H18F6N2O5 and a molecular weight of 540.42 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]acetamide
• PubChem CID: 58307267
• Molecular Formula: C25H18F6N2O5
• Molecular Weight: 540.42 g/mol
• Exact Mass: 540.11
• IUPAC Name: 2-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]acetamide
• SMILES: O=C1CCC(N2C(=O)c3cccc(CNC(=O)Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3C2=O)C(=O)C1
• InChI: InChI=1S/C25H18F6N2O5/c26-24(27,28)14-6-12(7-15(9-14)25(29,30)31)8-20(36)32-11-13-2-1-3-17-21(13)23(38)33(22(17)37)18-5-4-16(34)10-19(18)35/h1-3,6-7,9,18H,4-5,8,10-11H2,(H,32,36)
• InChIKey: MOPIXAFLPKQTMI-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 100.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.42
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]acetamide?

The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]acetamide (CID 58307267) is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]acetamide.

What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]acetamide?

The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]acetamide is O=C1CCC(N2C(=O)c3cccc(CNC(=O)Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3C2=O)C(=O)C1.

What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]acetamide?

The InChIKey is MOPIXAFLPKQTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F6N2O5/c26-24(27,28)14-6-12(7-15(9-14)25(29,30)31)8-20(36)32-11-13-2-1-3-17-21(13)23(38)33(22(17)37)18-5-4-16(34)10-19(18)35/h1-3,6-7,9,18H,4-5,8,10-11H2,(H,32,36).

What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]acetamide?

2-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]acetamide has a molecular weight of 540.42 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]acetamide is sourced from PubChem (CID 58307267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).