tert-butyl N-[3-(difluoromethyl)-1-[4-[[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamate

C37H48F2N6O7 — CID 161359731

About tert-butyl N-[3-(difluoromethyl)-1-[4-[[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamate

tert-butyl N-[3-(difluoromethyl)-1-[4-[[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamate (PubChem CID 161359731) has the molecular formula C37H48F2N6O7 and a molecular weight of 726.82 g/mol. Its IUPAC name is tert-butyl N-[3-(difluoromethyl)-1-[4-[[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-(difluoromethyl)-1-[4-[[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamate
• PubChem CID: 161359731
• Molecular Formula: C37H48F2N6O7
• Molecular Weight: 726.82 g/mol
• Exact Mass: 726.36
• IUPAC Name: tert-butyl N-[3-(difluoromethyl)-1-[4-[[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1cn(C2CCC(CN3CCC(OCCCc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)nc1C(F)F
• InChI: InChI=1S/C37H48F2N6O7/c1-37(2,3)52-36(50)40-27-21-44(42-31(27)32(38)39)24-11-9-22(10-12-24)20-43-17-15-25(16-18-43)51-19-5-7-23-6-4-8-26-30(23)35(49)45(34(26)48)28-13-14-29(46)41-33(28)47/h4,6,8,21-22,24-25,28,32H,5,7,9-20H2,1-3H3,(H,40,50)(H,41,46,47)
• InChIKey: CYSSRSOLXYWHCB-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 152.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.82
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(difluoromethyl)-1-[4-[[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamate?

The IUPAC name of tert-butyl N-[3-(difluoromethyl)-1-[4-[[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamate (CID 161359731) is tert-butyl N-[3-(difluoromethyl)-1-[4-[[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[3-(difluoromethyl)-1-[4-[[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[3-(difluoromethyl)-1-[4-[[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamate is CC(C)(C)OC(=O)Nc1cn(C2CCC(CN3CCC(OCCCc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)nc1C(F)F.

What is the InChIKey of tert-butyl N-[3-(difluoromethyl)-1-[4-[[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamate?

The InChIKey is CYSSRSOLXYWHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48F2N6O7/c1-37(2,3)52-36(50)40-27-21-44(42-31(27)32(38)39)24-11-9-22(10-12-24)20-43-17-15-25(16-18-43)51-19-5-7-23-6-4-8-26-30(23)35(49)45(34(26)48)28-13-14-29(46)41-33(28)47/h4,6,8,21-22,24-25,28,32H,5,7,9-20H2,1-3H3,(H,40,50)(H,41,46,47).

What are the key properties of tert-butyl N-[3-(difluoromethyl)-1-[4-[[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamate?

tert-butyl N-[3-(difluoromethyl)-1-[4-[[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamate has a molecular weight of 726.82 g/mol, XLogP of 5.41, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-(difluoromethyl)-1-[4-[[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamate is sourced from PubChem (CID 161359731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).