3-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-5-methyl-4-morpholin-4-ylbenzoic acid

C32H26F3N3O7 — CID 121474262

About 3-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-5-methyl-4-morpholin-4-ylbenzoic acid

3-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-5-methyl-4-morpholin-4-ylbenzoic acid (PubChem CID 121474262) has the molecular formula C32H26F3N3O7 and a molecular weight of 621.57 g/mol. Its IUPAC name is 3-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-5-methyl-4-morpholin-4-ylbenzoic acid.

Molecular Properties

• Compound Name: 3-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-5-methyl-4-morpholin-4-ylbenzoic acid
• PubChem CID: 121474262
• Molecular Formula: C32H26F3N3O7
• Molecular Weight: 621.57 g/mol
• Exact Mass: 621.17
• IUPAC Name: 3-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-5-methyl-4-morpholin-4-ylbenzoic acid
• SMILES: Cc1cc(C(=O)O)cc(N2C(=O)c3ccc(C(C)(c4ccc5c(c4)C(=O)N(C)C5=O)C(F)(F)F)cc3C2=O)c1N1CCOCC1
• InChI: InChI=1S/C32H26F3N3O7/c1-16-12-17(30(43)44)13-24(25(16)37-8-10-45-11-9-37)38-28(41)21-7-5-19(15-23(21)29(38)42)31(2,32(33,34)35)18-4-6-20-22(14-18)27(40)36(3)26(20)39/h4-7,12-15H,8-11H2,1-3H3,(H,43,44)
• InChIKey: VRXPVNMFMQDPGQ-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 124.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.57
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-5-methyl-4-morpholin-4-ylbenzoic acid?

The IUPAC name of 3-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-5-methyl-4-morpholin-4-ylbenzoic acid (CID 121474262) is 3-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-5-methyl-4-morpholin-4-ylbenzoic acid.

What is the SMILES notation for 3-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-5-methyl-4-morpholin-4-ylbenzoic acid?

The canonical SMILES for 3-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-5-methyl-4-morpholin-4-ylbenzoic acid is Cc1cc(C(=O)O)cc(N2C(=O)c3ccc(C(C)(c4ccc5c(c4)C(=O)N(C)C5=O)C(F)(F)F)cc3C2=O)c1N1CCOCC1.

What is the InChIKey of 3-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-5-methyl-4-morpholin-4-ylbenzoic acid?

The InChIKey is VRXPVNMFMQDPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F3N3O7/c1-16-12-17(30(43)44)13-24(25(16)37-8-10-45-11-9-37)38-28(41)21-7-5-19(15-23(21)29(38)42)31(2,32(33,34)35)18-4-6-20-22(14-18)27(40)36(3)26(20)39/h4-7,12-15H,8-11H2,1-3H3,(H,43,44).

What are the key properties of 3-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-5-methyl-4-morpholin-4-ylbenzoic acid?

3-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-5-methyl-4-morpholin-4-ylbenzoic acid has a molecular weight of 621.57 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-5-methyl-4-morpholin-4-ylbenzoic acid is sourced from PubChem (CID 121474262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).