tert-butyl N-[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]-2,2-difluoropropyl]-N-methylcarbamate

C25H34F2N4O6 — CID 138694903

IUPACtert-butyl N-[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]-2,2-difluoropropyl]-N-methylcarbamate
SMILESCN(CC(F)(F)COCCCc1cccc2c1n(C)c(=O)n2C1CCC(=O)NC1=O)C(=O)OC(C)(C)C
InChIInChI=1S/C25H34F2N4O6/c1-24(2,3)37-23(35)29(4)14-25(26,27)15-36-13-7-9-16-8-6-10-17-20(16)30(5)22(34)31(17)18-11-12-19(32)28-21(18)33/h6,8,10,18H,7,9,11-15H2,1-5H3,(H,28,32,33)
InChIKeyRXSJAPKVQCSGOX-UHFFFAOYSA-N
MW524.57 g/mol
LogP2.77
Rot. Bonds9

About tert-butyl N-[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]-2,2-difluoropropyl]-N-methylcarbamate

tert-butyl N-[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]-2,2-difluoropropyl]-N-methylcarbamate (PubChem CID 138694903) has the molecular formula C25H34F2N4O6 and a molecular weight of 524.57 g/mol. Its IUPAC name is tert-butyl N-[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]-2,2-difluoropropyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]-2,2-difluoropropyl]-N-methylcarbamate
PubChem CID138694903
Molecular FormulaC25H34F2N4O6
Molecular Weight524.57 g/mol
Exact Mass524.24
IUPAC Nametert-butyl N-[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]-2,2-difluoropropyl]-N-methylcarbamate
SMILESCN(CC(F)(F)COCCCc1cccc2c1n(C)c(=O)n2C1CCC(=O)NC1=O)C(=O)OC(C)(C)C
InChIInChI=1S/C25H34F2N4O6/c1-24(2,3)37-23(35)29(4)14-25(26,27)15-36-13-7-9-16-8-6-10-17-20(16)30(5)22(34)31(17)18-11-12-19(32)28-21(18)33/h6,8,10,18H,7,9,11-15H2,1-5H3,(H,28,32,33)
InChIKeyRXSJAPKVQCSGOX-UHFFFAOYSA-N
XLogP2.77
TPSA111.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.57
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]-2,2-difluoropropyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]-2,2-difluoropropyl]-N-methylcarbamate (CID 138694903) is tert-butyl N-[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]-2,2-difluoropropyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]-2,2-difluoropropyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]-2,2-difluoropropyl]-N-methylcarbamate is CN(CC(F)(F)COCCCc1cccc2c1n(C)c(=O)n2C1CCC(=O)NC1=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]-2,2-difluoropropyl]-N-methylcarbamate?
The InChIKey is RXSJAPKVQCSGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F2N4O6/c1-24(2,3)37-23(35)29(4)14-25(26,27)15-36-13-7-9-16-8-6-10-17-20(16)30(5)22(34)31(17)18-11-12-19(32)28-21(18)33/h6,8,10,18H,7,9,11-15H2,1-5H3,(H,28,32,33).
What are the key properties of tert-butyl N-[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]-2,2-difluoropropyl]-N-methylcarbamate?
tert-butyl N-[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]-2,2-difluoropropyl]-N-methylcarbamate has a molecular weight of 524.57 g/mol, XLogP of 2.77, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]-2,2-difluoropropyl]-N-methylcarbamate is sourced from PubChem (CID 138694903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).