tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3,3-difluoropiperidine-1-carboxylate

C23H28F2N4O5 — CID 156507453

IUPACtert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3,3-difluoropiperidine-1-carboxylate
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C3CCN(C(=O)OC(C)(C)C)CC3(F)F)cc21
InChIInChI=1S/C23H28F2N4O5/c1-22(2,3)34-21(33)28-10-9-14(23(24,25)12-28)13-5-6-15-17(11-13)27(4)20(32)29(15)16-7-8-18(30)26-19(16)31/h5-6,11,14,16H,7-10,12H2,1-4H3,(H,26,30,31)
InChIKeyMBVUKKSFZHKGOW-UHFFFAOYSA-N
MW478.50 g/mol
LogP2.68
Rot. Bonds2

About tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3,3-difluoropiperidine-1-carboxylate

tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3,3-difluoropiperidine-1-carboxylate (PubChem CID 156507453) has the molecular formula C23H28F2N4O5 and a molecular weight of 478.50 g/mol. Its IUPAC name is tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3,3-difluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3,3-difluoropiperidine-1-carboxylate
PubChem CID156507453
Molecular FormulaC23H28F2N4O5
Molecular Weight478.50 g/mol
Exact Mass478.20
IUPAC Nametert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3,3-difluoropiperidine-1-carboxylate
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C3CCN(C(=O)OC(C)(C)C)CC3(F)F)cc21
InChIInChI=1S/C23H28F2N4O5/c1-22(2,3)34-21(33)28-10-9-14(23(24,25)12-28)13-5-6-15-17(11-13)27(4)20(32)29(15)16-7-8-18(30)26-19(16)31/h5-6,11,14,16H,7-10,12H2,1-4H3,(H,26,30,31)
InChIKeyMBVUKKSFZHKGOW-UHFFFAOYSA-N
XLogP2.68
TPSA102.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.50
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3,3-difluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3,3-difluoropiperidine-1-carboxylate (CID 156507453) is tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3,3-difluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3,3-difluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3,3-difluoropiperidine-1-carboxylate is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C3CCN(C(=O)OC(C)(C)C)CC3(F)F)cc21.
What is the InChIKey of tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3,3-difluoropiperidine-1-carboxylate?
The InChIKey is MBVUKKSFZHKGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2N4O5/c1-22(2,3)34-21(33)28-10-9-14(23(24,25)12-28)13-5-6-15-17(11-13)27(4)20(32)29(15)16-7-8-18(30)26-19(16)31/h5-6,11,14,16H,7-10,12H2,1-4H3,(H,26,30,31).
What are the key properties of tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3,3-difluoropiperidine-1-carboxylate?
tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3,3-difluoropiperidine-1-carboxylate has a molecular weight of 478.50 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3,3-difluoropiperidine-1-carboxylate is sourced from PubChem (CID 156507453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).