[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (2S)-4-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)pentanoate

C23H17F3I4N2O5 — CID 99657322

About [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (2S)-4-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)pentanoate

[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (2S)-4-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)pentanoate (PubChem CID 99657322) has the molecular formula C23H17F3I4N2O5 and a molecular weight of 966.01 g/mol. Its IUPAC name is [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (2S)-4-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)pentanoate.

Molecular Properties

• Compound Name: [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (2S)-4-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)pentanoate
• PubChem CID: 99657322
• Molecular Formula: C23H17F3I4N2O5
• Molecular Weight: 966.01 g/mol
• Exact Mass: 965.73
• IUPAC Name: [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (2S)-4-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)pentanoate
• SMILES: CC(C)C[C@@H](C(=O)OCC(=O)Nc1ccccc1C(F)(F)F)N1C(=O)c2c(I)c(I)c(I)c(I)c2C1=O
• InChI: InChI=1S/C23H17F3I4N2O5/c1-9(2)7-12(32-20(34)14-15(21(32)35)17(28)19(30)18(29)16(14)27)22(36)37-8-13(33)31-11-6-4-3-5-10(11)23(24,25)26/h3-6,9,12H,7-8H2,1-2H3,(H,31,33)/t12-/m0/s1
• InChIKey: IBUWXYBXTFXZCI-LBPRGKRZSA-N
• XLogP: 6.32
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	966.01
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (2S)-4-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)pentanoate?

The IUPAC name of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (2S)-4-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)pentanoate (CID 99657322) is [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (2S)-4-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)pentanoate.

What is the SMILES notation for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (2S)-4-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)pentanoate?

The canonical SMILES for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (2S)-4-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)pentanoate is CC(C)C[C@@H](C(=O)OCC(=O)Nc1ccccc1C(F)(F)F)N1C(=O)c2c(I)c(I)c(I)c(I)c2C1=O.

What is the InChIKey of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (2S)-4-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)pentanoate?

The InChIKey is IBUWXYBXTFXZCI-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H17F3I4N2O5/c1-9(2)7-12(32-20(34)14-15(21(32)35)17(28)19(30)18(29)16(14)27)22(36)37-8-13(33)31-11-6-4-3-5-10(11)23(24,25)26/h3-6,9,12H,7-8H2,1-2H3,(H,31,33)/t12-/m0/s1.

What are the key properties of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (2S)-4-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)pentanoate?

[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (2S)-4-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)pentanoate has a molecular weight of 966.01 g/mol, XLogP of 6.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (2S)-4-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)pentanoate is sourced from PubChem (CID 99657322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).