tert-butyl 4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzoate

C34H41F2N5O5 — CID 155640156

About tert-butyl 4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzoate

tert-butyl 4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzoate (PubChem CID 155640156) has the molecular formula C34H41F2N5O5 and a molecular weight of 637.73 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzoate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzoate
• PubChem CID: 155640156
• Molecular Formula: C34H41F2N5O5
• Molecular Weight: 637.73 g/mol
• Exact Mass: 637.31
• IUPAC Name: tert-butyl 4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzoate
• SMILES: CC(C)(C)OC(=O)c1ccc(N2CCC(CN3CCN(c4cc5c(cc4F)C(=O)N([C@H]4CCC(=O)NC4=O)C5)CC3)CC2)c(F)c1
• InChI: InChI=1S/C34H41F2N5O5/c1-34(2,3)46-33(45)22-4-5-27(25(35)16-22)39-10-8-21(9-11-39)19-38-12-14-40(15-13-38)29-17-23-20-41(32(44)24(23)18-26(29)36)28-6-7-30(42)37-31(28)43/h4-5,16-18,21,28H,6-15,19-20H2,1-3H3,(H,37,42,43)/t28-/m0/s1
• InChIKey: PIPNYTAHHOYYDD-NDEPHWFRSA-N
• XLogP: 3.72
• TPSA: 102.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.73
LogP ≤ 5	3.72
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 tert-butyl 4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzoate?

The IUPAC name of tert-butyl 4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzoate (CID 155640156) is tert-butyl 4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzoate.

What is the SMILES notation for tert-butyl 4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzoate?

The canonical SMILES for tert-butyl 4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzoate is CC(C)(C)OC(=O)c1ccc(N2CCC(CN3CCN(c4cc5c(cc4F)C(=O)N([C@H]4CCC(=O)NC4=O)C5)CC3)CC2)c(F)c1.

What is the InChIKey of tert-butyl 4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzoate?

The InChIKey is PIPNYTAHHOYYDD-NDEPHWFRSA-N. The full InChI is InChI=1S/C34H41F2N5O5/c1-34(2,3)46-33(45)22-4-5-27(25(35)16-22)39-10-8-21(9-11-39)19-38-12-14-40(15-13-38)29-17-23-20-41(32(44)24(23)18-26(29)36)28-6-7-30(42)37-31(28)43/h4-5,16-18,21,28H,6-15,19-20H2,1-3H3,(H,37,42,43)/t28-/m0/s1.

What are the key properties of tert-butyl 4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzoate?

tert-butyl 4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzoate has a molecular weight of 637.73 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzoate is sourced from PubChem (CID 155640156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).