3-[5-fluoro-3-oxo-7-[[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione

C23H17F4N5O5 — CID 146635975

About 3-[5-fluoro-3-oxo-7-[[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-fluoro-3-oxo-7-[[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 146635975) has the molecular formula C23H17F4N5O5 and a molecular weight of 519.41 g/mol. Its IUPAC name is 3-[5-fluoro-3-oxo-7-[[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-fluoro-3-oxo-7-[[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 146635975
• Molecular Formula: C23H17F4N5O5
• Molecular Weight: 519.41 g/mol
• Exact Mass: 519.12
• IUPAC Name: 3-[5-fluoro-3-oxo-7-[[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3c(OCc4cn(-c5ccc(OC(F)(F)F)cc5)nn4)cc(F)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C23H17F4N5O5/c24-12-7-16-17(10-31(22(16)35)18-5-6-20(33)28-21(18)34)19(8-12)36-11-13-9-32(30-29-13)14-1-3-15(4-2-14)37-23(25,26)27/h1-4,7-9,18H,5-6,10-11H2,(H,28,33,34)
• InChIKey: ADQVCGRRTCAGSB-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 115.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.41
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-3-oxo-7-[[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-fluoro-3-oxo-7-[[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 146635975) is 3-[5-fluoro-3-oxo-7-[[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-fluoro-3-oxo-7-[[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-fluoro-3-oxo-7-[[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(OCc4cn(-c5ccc(OC(F)(F)F)cc5)nn4)cc(F)cc3C2=O)C(=O)N1.

What is the InChIKey of 3-[5-fluoro-3-oxo-7-[[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is ADQVCGRRTCAGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F4N5O5/c24-12-7-16-17(10-31(22(16)35)18-5-6-20(33)28-21(18)34)19(8-12)36-11-13-9-32(30-29-13)14-1-3-15(4-2-14)37-23(25,26)27/h1-4,7-9,18H,5-6,10-11H2,(H,28,33,34).

What are the key properties of 3-[5-fluoro-3-oxo-7-[[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[5-fluoro-3-oxo-7-[[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 519.41 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-fluoro-3-oxo-7-[[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 146635975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).