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

C36H50F2N8O5 — CID 146599291

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

tert-butyl N-[3-(difluoromethyl)-1-[4-[[[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]carbamate (PubChem CID 146599291) has the molecular formula C36H50F2N8O5 and a molecular weight of 712.84 g/mol. Its IUPAC name is tert-butyl N-[3-(difluoromethyl)-1-[4-[[[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-(difluoromethyl)-1-[4-[[[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]carbamate
• PubChem CID: 146599291
• Molecular Formula: C36H50F2N8O5
• Molecular Weight: 712.84 g/mol
• Exact Mass: 712.39
• IUPAC Name: tert-butyl N-[3-(difluoromethyl)-1-[4-[[[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]carbamate
• SMILES: CN(CC1CCC(n2cc(NC(=O)OC(C)(C)C)c(C(F)F)n2)CC1)C1CCN(Cc2cccc3c2n(C)c(=O)n3C2CCC(=O)NC2=O)CC1
• InChI: InChI=1S/C36H50F2N8O5/c1-36(2,3)51-34(49)39-26-21-45(41-30(26)32(37)38)25-11-9-22(10-12-25)19-42(4)24-15-17-44(18-16-24)20-23-7-6-8-27-31(23)43(5)35(50)46(27)28-13-14-29(47)40-33(28)48/h6-8,21-22,24-25,28,32H,9-20H2,1-5H3,(H,39,49)(H,40,47,48)
• InChIKey: XSBCZWIQBQKFHV-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 135.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	712.84
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[3-(difluoromethyl)-1-[4-[[[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]carbamate (CID 146599291) is tert-butyl N-[3-(difluoromethyl)-1-[4-[[[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[3-(difluoromethyl)-1-[4-[[[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]carbamate is CN(CC1CCC(n2cc(NC(=O)OC(C)(C)C)c(C(F)F)n2)CC1)C1CCN(Cc2cccc3c2n(C)c(=O)n3C2CCC(=O)NC2=O)CC1.

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

The InChIKey is XSBCZWIQBQKFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50F2N8O5/c1-36(2,3)51-34(49)39-26-21-45(41-30(26)32(37)38)25-11-9-22(10-12-25)19-42(4)24-15-17-44(18-16-24)20-23-7-6-8-27-31(23)43(5)35(50)46(27)28-13-14-29(47)40-33(28)48/h6-8,21-22,24-25,28,32H,9-20H2,1-5H3,(H,39,49)(H,40,47,48).

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

tert-butyl N-[3-(difluoromethyl)-1-[4-[[[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]carbamate has a molecular weight of 712.84 g/mol, XLogP of 5.13, 9 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-[[[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]carbamate is sourced from PubChem (CID 146599291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).