3-[6-[4-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C26H26F3N3O4 — CID 167293540

About 3-[6-[4-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167293540) has the molecular formula C26H26F3N3O4 and a molecular weight of 501.51 g/mol. Its IUPAC name is 3-[6-[4-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 167293540
• Molecular Formula: C26H26F3N3O4
• Molecular Weight: 501.51 g/mol
• Exact Mass: 501.19
• IUPAC Name: 3-[6-[4-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(C4(O)CCN(Cc5ccc(C(F)(F)F)cc5)CC4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C26H26F3N3O4/c27-26(28,29)18-3-1-16(2-4-18)14-31-11-9-25(36,10-12-31)19-5-6-20-17(13-19)15-32(24(20)35)21-7-8-22(33)30-23(21)34/h1-6,13,21,36H,7-12,14-15H2,(H,30,33,34)
• InChIKey: UOXLQEJPCVTKSR-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 89.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.51
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167293540) is 3-[6-[4-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[4-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[4-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(C4(O)CCN(Cc5ccc(C(F)(F)F)cc5)CC4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[6-[4-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is UOXLQEJPCVTKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O4/c27-26(28,29)18-3-1-16(2-4-18)14-31-11-9-25(36,10-12-31)19-5-6-20-17(13-19)15-32(24(20)35)21-7-8-22(33)30-23(21)34/h1-6,13,21,36H,7-12,14-15H2,(H,30,33,34).

What are the key properties of 3-[6-[4-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[4-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 501.51 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167293540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).