tert-butyl N-[[4-[[6-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(difluoromethoxy)-2-pyridinyl]methyl]phenyl]methyl]carbamate

C26H24F4N2O5 — CID 178019747

About tert-butyl N-[[4-[[6-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(difluoromethoxy)-2-pyridinyl]methyl]phenyl]methyl]carbamate

tert-butyl N-[[4-[[6-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(difluoromethoxy)-2-pyridinyl]methyl]phenyl]methyl]carbamate (PubChem CID 178019747) has the molecular formula C26H24F4N2O5 and a molecular weight of 520.48 g/mol. Its IUPAC name is tert-butyl N-[[4-[[6-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(difluoromethoxy)-2-pyridinyl]methyl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[4-[[6-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(difluoromethoxy)-2-pyridinyl]methyl]phenyl]methyl]carbamate
• PubChem CID: 178019747
• Molecular Formula: C26H24F4N2O5
• Molecular Weight: 520.48 g/mol
• Exact Mass: 520.16
• IUPAC Name: tert-butyl N-[[4-[[6-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(difluoromethoxy)-2-pyridinyl]methyl]phenyl]methyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCc1ccc(Cc2ccc(OC(F)F)c(-c3ccc4c(c3)OC(F)(F)O4)n2)cc1
• InChI: InChI=1S/C26H24F4N2O5/c1-25(2,3)37-24(33)31-14-16-6-4-15(5-7-16)12-18-9-11-20(34-23(27)28)22(32-18)17-8-10-19-21(13-17)36-26(29,30)35-19/h4-11,13,23H,12,14H2,1-3H3,(H,31,33)
• InChIKey: YKODFAYCPYEMAD-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 78.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.48
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[6-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(difluoromethoxy)-2-pyridinyl]methyl]phenyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[4-[[6-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(difluoromethoxy)-2-pyridinyl]methyl]phenyl]methyl]carbamate (CID 178019747) is tert-butyl N-[[4-[[6-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(difluoromethoxy)-2-pyridinyl]methyl]phenyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[4-[[6-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(difluoromethoxy)-2-pyridinyl]methyl]phenyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[4-[[6-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(difluoromethoxy)-2-pyridinyl]methyl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(Cc2ccc(OC(F)F)c(-c3ccc4c(c3)OC(F)(F)O4)n2)cc1.

What is the InChIKey of tert-butyl N-[[4-[[6-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(difluoromethoxy)-2-pyridinyl]methyl]phenyl]methyl]carbamate?

The InChIKey is YKODFAYCPYEMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F4N2O5/c1-25(2,3)37-24(33)31-14-16-6-4-15(5-7-16)12-18-9-11-20(34-23(27)28)22(32-18)17-8-10-19-21(13-17)36-26(29,30)35-19/h4-11,13,23H,12,14H2,1-3H3,(H,31,33).

What are the key properties of tert-butyl N-[[4-[[6-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(difluoromethoxy)-2-pyridinyl]methyl]phenyl]methyl]carbamate?

tert-butyl N-[[4-[[6-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(difluoromethoxy)-2-pyridinyl]methyl]phenyl]methyl]carbamate has a molecular weight of 520.48 g/mol, XLogP of 6.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-[[6-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(difluoromethoxy)-2-pyridinyl]methyl]phenyl]methyl]carbamate is sourced from PubChem (CID 178019747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).