tert-butyl N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamate

C37H51F2N7O6 — CID 146598832

About tert-butyl N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamate

tert-butyl N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamate (PubChem CID 146598832) has the molecular formula C37H51F2N7O6 and a molecular weight of 727.85 g/mol. Its IUPAC name is tert-butyl N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamate
• PubChem CID: 146598832
• Molecular Formula: C37H51F2N7O6
• Molecular Weight: 727.85 g/mol
• Exact Mass: 727.39
• IUPAC Name: tert-butyl N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamate
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCCOC3CCN(CC4CCC(n5cc(NC(=O)OC(C)(C)C)c(C(F)F)n5)CC4)CC3)cc21
• InChI: InChI=1S/C37H51F2N7O6/c1-37(2,3)52-35(49)40-27-22-45(42-32(27)33(38)39)25-10-7-24(8-11-25)21-44-17-15-26(16-18-44)51-19-5-6-23-9-12-28-30(20-23)43(4)36(50)46(28)29-13-14-31(47)41-34(29)48/h9,12,20,22,24-26,29,33H,5-8,10-11,13-19,21H2,1-4H3,(H,40,49)(H,41,47,48)
• InChIKey: GVNCYLXYMLAELX-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 141.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	727.85
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamate?

The IUPAC name of tert-butyl N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamate (CID 146598832) is tert-butyl N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-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-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamate is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCCOC3CCN(CC4CCC(n5cc(NC(=O)OC(C)(C)C)c(C(F)F)n5)CC4)CC3)cc21.

What is the InChIKey of tert-butyl N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamate?

The InChIKey is GVNCYLXYMLAELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H51F2N7O6/c1-37(2,3)52-35(49)40-27-22-45(42-32(27)33(38)39)25-10-7-24(8-11-25)21-44-17-15-26(16-18-44)51-19-5-6-23-9-12-28-30(20-23)43(4)36(50)46(28)29-13-14-31(47)41-34(29)48/h9,12,20,22,24-26,29,33H,5-8,10-11,13-19,21H2,1-4H3,(H,40,49)(H,41,47,48).

What are the key properties of tert-butyl N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamate?

tert-butyl N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamate has a molecular weight of 727.85 g/mol, XLogP of 5.64, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamate is sourced from PubChem (CID 146598832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).