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

C27H27F3N6O4 — CID 129236839

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

3-[7-[[4-[[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 129236839) has the molecular formula C27H27F3N6O4 and a molecular weight of 556.55 g/mol. Its IUPAC name is 3-[7-[[4-[[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[[4-[[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 129236839
• Molecular Formula: C27H27F3N6O4
• Molecular Weight: 556.55 g/mol
• Exact Mass: 556.20
• IUPAC Name: 3-[7-[[4-[[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: [H]/N=C1\CN(Cc2ccc(COc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)cc2)CCN1/C(=N/[H])C(F)(F)F
• InChI: InChI=1S/C27H27F3N6O4/c28-27(29,30)26(32)35-11-10-34(14-22(35)31)12-16-4-6-17(7-5-16)15-40-21-3-1-2-18-19(21)13-36(25(18)39)20-8-9-23(37)33-24(20)38/h1-7,20,31-32H,8-15H2,(H,33,37,38)/b31-22+,32-26+
• InChIKey: HFPJXWNOZVVDEV-MBQRIEKJSA-N
• XLogP: 2.66
• TPSA: 129.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.55
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[7-[[4-[[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 129236839) is 3-[7-[[4-[[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[7-[[4-[[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is [H]/N=C1\CN(Cc2ccc(COc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)cc2)CCN1/C(=N/[H])C(F)(F)F.

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

The InChIKey is HFPJXWNOZVVDEV-MBQRIEKJSA-N. The full InChI is InChI=1S/C27H27F3N6O4/c28-27(29,30)26(32)35-11-10-34(14-22(35)31)12-16-4-6-17(7-5-16)15-40-21-3-1-2-18-19(21)13-36(25(18)39)20-8-9-23(37)33-24(20)38/h1-7,20,31-32H,8-15H2,(H,33,37,38)/b31-22+,32-26+.

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

3-[7-[[4-[[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 556.55 g/mol, XLogP of 2.66, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[[4-[[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 129236839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).