[3-[3-methyl-2-oxo-5-(trifluoromethyl)pyrazolidin-2-ium-1-yl]cyclobutyl] N-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindol-5-yl]methyl]carbamate

C24H26F4N5O6+ — CID 176718055

About [3-[3-methyl-2-oxo-5-(trifluoromethyl)pyrazolidin-2-ium-1-yl]cyclobutyl] N-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindol-5-yl]methyl]carbamate

[3-[3-methyl-2-oxo-5-(trifluoromethyl)pyrazolidin-2-ium-1-yl]cyclobutyl] N-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindol-5-yl]methyl]carbamate (PubChem CID 176718055) has the molecular formula C24H26F4N5O6+ and a molecular weight of 556.49 g/mol. Its IUPAC name is [3-[3-methyl-2-oxo-5-(trifluoromethyl)pyrazolidin-2-ium-1-yl]cyclobutyl] N-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindol-5-yl]methyl]carbamate.

Molecular Properties

• Compound Name: [3-[3-methyl-2-oxo-5-(trifluoromethyl)pyrazolidin-2-ium-1-yl]cyclobutyl] N-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindol-5-yl]methyl]carbamate
• PubChem CID: 176718055
• Molecular Formula: C24H26F4N5O6+
• Molecular Weight: 556.49 g/mol
• Exact Mass: 556.18
• IUPAC Name: [3-[3-methyl-2-oxo-5-(trifluoromethyl)pyrazolidin-2-ium-1-yl]cyclobutyl] N-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindol-5-yl]methyl]carbamate
• SMILES: CC1CC(C(F)(F)F)N(C2CC(OC(=O)NCc3ccc4c(c3F)C(=O)N(C3CCC(=O)NC3=O)C4)C2)[N+]1=O
• InChI: InChI=1S/C24H25F4N5O6/c1-11-6-17(24(26,27)28)32(33(11)38)14-7-15(8-14)39-23(37)29-9-12-2-3-13-10-31(22(36)19(13)20(12)25)16-4-5-18(34)30-21(16)35/h2-3,11,14-17H,4-10H2,1H3,(H-,29,30,34,35,37)/p+1
• InChIKey: NGMGBTLGOZGAPP-UHFFFAOYSA-O
• XLogP: 2.06
• TPSA: 128.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.49
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[3-methyl-2-oxo-5-(trifluoromethyl)pyrazolidin-2-ium-1-yl]cyclobutyl] N-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindol-5-yl]methyl]carbamate?

The IUPAC name of [3-[3-methyl-2-oxo-5-(trifluoromethyl)pyrazolidin-2-ium-1-yl]cyclobutyl] N-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindol-5-yl]methyl]carbamate (CID 176718055) is [3-[3-methyl-2-oxo-5-(trifluoromethyl)pyrazolidin-2-ium-1-yl]cyclobutyl] N-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindol-5-yl]methyl]carbamate.

What is the SMILES notation for [3-[3-methyl-2-oxo-5-(trifluoromethyl)pyrazolidin-2-ium-1-yl]cyclobutyl] N-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindol-5-yl]methyl]carbamate?

The canonical SMILES for [3-[3-methyl-2-oxo-5-(trifluoromethyl)pyrazolidin-2-ium-1-yl]cyclobutyl] N-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindol-5-yl]methyl]carbamate is CC1CC(C(F)(F)F)N(C2CC(OC(=O)NCc3ccc4c(c3F)C(=O)N(C3CCC(=O)NC3=O)C4)C2)[N+]1=O.

What is the InChIKey of [3-[3-methyl-2-oxo-5-(trifluoromethyl)pyrazolidin-2-ium-1-yl]cyclobutyl] N-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindol-5-yl]methyl]carbamate?

The InChIKey is NGMGBTLGOZGAPP-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H25F4N5O6/c1-11-6-17(24(26,27)28)32(33(11)38)14-7-15(8-14)39-23(37)29-9-12-2-3-13-10-31(22(36)19(13)20(12)25)16-4-5-18(34)30-21(16)35/h2-3,11,14-17H,4-10H2,1H3,(H-,29,30,34,35,37)/p+1.

What are the key properties of [3-[3-methyl-2-oxo-5-(trifluoromethyl)pyrazolidin-2-ium-1-yl]cyclobutyl] N-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindol-5-yl]methyl]carbamate?

[3-[3-methyl-2-oxo-5-(trifluoromethyl)pyrazolidin-2-ium-1-yl]cyclobutyl] N-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindol-5-yl]methyl]carbamate has a molecular weight of 556.49 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-methyl-2-oxo-5-(trifluoromethyl)pyrazolidin-2-ium-1-yl]cyclobutyl] N-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindol-5-yl]methyl]carbamate is sourced from PubChem (CID 176718055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).