3-[3-oxo-7-[[4-[[4-(2,2,2-trifluoroethylsulfinyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione

C27H29F3N4O5S — CID 144574623

About 3-[3-oxo-7-[[4-[[4-(2,2,2-trifluoroethylsulfinyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-7-[[4-[[4-(2,2,2-trifluoroethylsulfinyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 144574623) has the molecular formula C27H29F3N4O5S and a molecular weight of 578.61 g/mol. Its IUPAC name is 3-[3-oxo-7-[[4-[[4-(2,2,2-trifluoroethylsulfinyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-oxo-7-[[4-[[4-(2,2,2-trifluoroethylsulfinyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 144574623
• Molecular Formula: C27H29F3N4O5S
• Molecular Weight: 578.61 g/mol
• Exact Mass: 578.18
• IUPAC Name: 3-[3-oxo-7-[[4-[[4-(2,2,2-trifluoroethylsulfinyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3c(OCc4ccc(CN5CCN(S(=O)CC(F)(F)F)CC5)cc4)cccc3C2=O)C(=O)N1
• InChI: InChI=1S/C27H29F3N4O5S/c28-27(29,30)17-40(38)33-12-10-32(11-13-33)14-18-4-6-19(7-5-18)16-39-23-3-1-2-20-21(23)15-34(26(20)37)22-8-9-24(35)31-25(22)36/h1-7,22H,8-17H2,(H,31,35,36)
• InChIKey: NNBJHCVORBZRMR-UHFFFAOYSA-N
• XLogP: 2.37
• TPSA: 99.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.61
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-7-[[4-[[4-(2,2,2-trifluoroethylsulfinyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[3-oxo-7-[[4-[[4-(2,2,2-trifluoroethylsulfinyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 144574623) is 3-[3-oxo-7-[[4-[[4-(2,2,2-trifluoroethylsulfinyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[3-oxo-7-[[4-[[4-(2,2,2-trifluoroethylsulfinyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[3-oxo-7-[[4-[[4-(2,2,2-trifluoroethylsulfinyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(OCc4ccc(CN5CCN(S(=O)CC(F)(F)F)CC5)cc4)cccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[3-oxo-7-[[4-[[4-(2,2,2-trifluoroethylsulfinyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is NNBJHCVORBZRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N4O5S/c28-27(29,30)17-40(38)33-12-10-32(11-13-33)14-18-4-6-19(7-5-18)16-39-23-3-1-2-20-21(23)15-34(26(20)37)22-8-9-24(35)31-25(22)36/h1-7,22H,8-17H2,(H,31,35,36).

What are the key properties of 3-[3-oxo-7-[[4-[[4-(2,2,2-trifluoroethylsulfinyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[3-oxo-7-[[4-[[4-(2,2,2-trifluoroethylsulfinyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 578.61 g/mol, XLogP of 2.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-oxo-7-[[4-[[4-(2,2,2-trifluoroethylsulfinyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 144574623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).