[3-[6-[[[2,2-difluoro-2-(4-fluorophenyl)acetyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl 2-(dimethylamino)-2-methylbutanoate

C30H33F3N4O6 — CID 130219314

About [3-[6-[[[2,2-difluoro-2-(4-fluorophenyl)acetyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl 2-(dimethylamino)-2-methylbutanoate

[3-[6-[[[2,2-difluoro-2-(4-fluorophenyl)acetyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl 2-(dimethylamino)-2-methylbutanoate (PubChem CID 130219314) has the molecular formula C30H33F3N4O6 and a molecular weight of 602.61 g/mol. Its IUPAC name is [3-[6-[[[2,2-difluoro-2-(4-fluorophenyl)acetyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl 2-(dimethylamino)-2-methylbutanoate.

Molecular Properties

• Compound Name: [3-[6-[[[2,2-difluoro-2-(4-fluorophenyl)acetyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl 2-(dimethylamino)-2-methylbutanoate
• PubChem CID: 130219314
• Molecular Formula: C30H33F3N4O6
• Molecular Weight: 602.61 g/mol
• Exact Mass: 602.24
• IUPAC Name: [3-[6-[[[2,2-difluoro-2-(4-fluorophenyl)acetyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl 2-(dimethylamino)-2-methylbutanoate
• SMILES: CCC(C)(C(=O)OCN1C(=O)CCC(N2Cc3cc(CNC(=O)C(F)(F)c4ccc(F)cc4)ccc3C2=O)C1=O)N(C)C
• InChI: InChI=1S/C30H33F3N4O6/c1-5-29(2,35(3)4)28(42)43-17-37-24(38)13-12-23(26(37)40)36-16-19-14-18(6-11-22(19)25(36)39)15-34-27(41)30(32,33)20-7-9-21(31)10-8-20/h6-11,14,23H,5,12-13,15-17H2,1-4H3,(H,34,41)
• InChIKey: HOHHGFVJQYBBNV-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 116.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.61
LogP ≤ 5	2.94
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-[6-[[[2,2-difluoro-2-(4-fluorophenyl)acetyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl 2-(dimethylamino)-2-methylbutanoate?

The IUPAC name of [3-[6-[[[2,2-difluoro-2-(4-fluorophenyl)acetyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl 2-(dimethylamino)-2-methylbutanoate (CID 130219314) is [3-[6-[[[2,2-difluoro-2-(4-fluorophenyl)acetyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl 2-(dimethylamino)-2-methylbutanoate.

What is the SMILES notation for [3-[6-[[[2,2-difluoro-2-(4-fluorophenyl)acetyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl 2-(dimethylamino)-2-methylbutanoate?

The canonical SMILES for [3-[6-[[[2,2-difluoro-2-(4-fluorophenyl)acetyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl 2-(dimethylamino)-2-methylbutanoate is CCC(C)(C(=O)OCN1C(=O)CCC(N2Cc3cc(CNC(=O)C(F)(F)c4ccc(F)cc4)ccc3C2=O)C1=O)N(C)C.

What is the InChIKey of [3-[6-[[[2,2-difluoro-2-(4-fluorophenyl)acetyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl 2-(dimethylamino)-2-methylbutanoate?

The InChIKey is HOHHGFVJQYBBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N4O6/c1-5-29(2,35(3)4)28(42)43-17-37-24(38)13-12-23(26(37)40)36-16-19-14-18(6-11-22(19)25(36)39)15-34-27(41)30(32,33)20-7-9-21(31)10-8-20/h6-11,14,23H,5,12-13,15-17H2,1-4H3,(H,34,41).

What are the key properties of [3-[6-[[[2,2-difluoro-2-(4-fluorophenyl)acetyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl 2-(dimethylamino)-2-methylbutanoate?

[3-[6-[[[2,2-difluoro-2-(4-fluorophenyl)acetyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl 2-(dimethylamino)-2-methylbutanoate has a molecular weight of 602.61 g/mol, XLogP of 2.94, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[6-[[[2,2-difluoro-2-(4-fluorophenyl)acetyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl 2-(dimethylamino)-2-methylbutanoate is sourced from PubChem (CID 130219314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).