3-[6-[4-[4-(2-fluoro-2-methylpropyl)piperazine-1-carbonyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid

C26H29F4N7O6 — CID 167961803

About 3-[6-[4-[4-(2-fluoro-2-methylpropyl)piperazine-1-carbonyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid

3-[6-[4-[4-(2-fluoro-2-methylpropyl)piperazine-1-carbonyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid (PubChem CID 167961803) has the molecular formula C26H29F4N7O6 and a molecular weight of 611.55 g/mol. Its IUPAC name is 3-[6-[4-[4-(2-fluoro-2-methylpropyl)piperazine-1-carbonyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[6-[4-[4-(2-fluoro-2-methylpropyl)piperazine-1-carbonyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid
• PubChem CID: 167961803
• Molecular Formula: C26H29F4N7O6
• Molecular Weight: 611.55 g/mol
• Exact Mass: 611.21
• IUPAC Name: 3-[6-[4-[4-(2-fluoro-2-methylpropyl)piperazine-1-carbonyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid
• SMILES: CC(C)(F)CN1CCN(C(=O)c2cn(-c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)nn2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H28FN7O4.C2HF3O2/c1-24(2,25)14-29-7-9-30(10-8-29)23(36)18-13-32(28-27-18)16-3-4-17-15(11-16)12-31(22(17)35)19-5-6-20(33)26-21(19)34;3-2(4,5)1(6)7/h3-4,11,13,19H,5-10,12,14H2,1-2H3,(H,26,33,34);(H,6,7)
• InChIKey: WIVOSMWTJVNATP-UHFFFAOYSA-N
• XLogP: 1.17
• TPSA: 158.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.55
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[4-(2-fluoro-2-methylpropyl)piperazine-1-carbonyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[6-[4-[4-(2-fluoro-2-methylpropyl)piperazine-1-carbonyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid (CID 167961803) is 3-[6-[4-[4-(2-fluoro-2-methylpropyl)piperazine-1-carbonyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[6-[4-[4-(2-fluoro-2-methylpropyl)piperazine-1-carbonyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[6-[4-[4-(2-fluoro-2-methylpropyl)piperazine-1-carbonyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid is CC(C)(F)CN1CCN(C(=O)c2cn(-c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)nn2)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[6-[4-[4-(2-fluoro-2-methylpropyl)piperazine-1-carbonyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid?

The InChIKey is WIVOSMWTJVNATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN7O4.C2HF3O2/c1-24(2,25)14-29-7-9-30(10-8-29)23(36)18-13-32(28-27-18)16-3-4-17-15(11-16)12-31(22(17)35)19-5-6-20(33)26-21(19)34;3-2(4,5)1(6)7/h3-4,11,13,19H,5-10,12,14H2,1-2H3,(H,26,33,34);(H,6,7).

What are the key properties of 3-[6-[4-[4-(2-fluoro-2-methylpropyl)piperazine-1-carbonyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid?

3-[6-[4-[4-(2-fluoro-2-methylpropyl)piperazine-1-carbonyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid has a molecular weight of 611.55 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[4-(2-fluoro-2-methylpropyl)piperazine-1-carbonyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167961803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).