1-[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]-2,6-difluorophenyl]-N-methylmethanimine oxide

C26H26F4N4O2 — CID 142418709

About 1-[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]-2,6-difluorophenyl]-N-methylmethanimine oxide

1-[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]-2,6-difluorophenyl]-N-methylmethanimine oxide (PubChem CID 142418709) has the molecular formula C26H26F4N4O2 and a molecular weight of 502.51 g/mol. Its IUPAC name is 1-[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]-2,6-difluorophenyl]-N-methylmethanimine oxide.

Molecular Properties

• Compound Name: 1-[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]-2,6-difluorophenyl]-N-methylmethanimine oxide
• PubChem CID: 142418709
• Molecular Formula: C26H26F4N4O2
• Molecular Weight: 502.51 g/mol
• Exact Mass: 502.20
• IUPAC Name: 1-[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]-2,6-difluorophenyl]-N-methylmethanimine oxide
• SMILES: CCc1cnc(N2CCC(COc3c(F)cc(-c4cc(F)c(/C=[N+](/C)[O-])c(F)c4)cc3F)CC2)nc1
• InChI: InChI=1S/C26H26F4N4O2/c1-3-16-12-31-26(32-13-16)34-6-4-17(5-7-34)15-36-25-23(29)10-19(11-24(25)30)18-8-21(27)20(14-33(2)35)22(28)9-18/h8-14,17H,3-7,15H2,1-2H3/b33-14-
• InChIKey: HRXMFMFAUKGFDN-DMWKKASYSA-N
• XLogP: 5.12
• TPSA: 64.32 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.51
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]-2,6-difluorophenyl]-N-methylmethanimine oxide?

The IUPAC name of 1-[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]-2,6-difluorophenyl]-N-methylmethanimine oxide (CID 142418709) is 1-[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]-2,6-difluorophenyl]-N-methylmethanimine oxide.

What is the SMILES notation for 1-[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]-2,6-difluorophenyl]-N-methylmethanimine oxide?

The canonical SMILES for 1-[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]-2,6-difluorophenyl]-N-methylmethanimine oxide is CCc1cnc(N2CCC(COc3c(F)cc(-c4cc(F)c(/C=[N+](/C)[O-])c(F)c4)cc3F)CC2)nc1.

What is the InChIKey of 1-[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]-2,6-difluorophenyl]-N-methylmethanimine oxide?

The InChIKey is HRXMFMFAUKGFDN-DMWKKASYSA-N. The full InChI is InChI=1S/C26H26F4N4O2/c1-3-16-12-31-26(32-13-16)34-6-4-17(5-7-34)15-36-25-23(29)10-19(11-24(25)30)18-8-21(27)20(14-33(2)35)22(28)9-18/h8-14,17H,3-7,15H2,1-2H3/b33-14-.

What are the key properties of 1-[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]-2,6-difluorophenyl]-N-methylmethanimine oxide?

1-[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]-2,6-difluorophenyl]-N-methylmethanimine oxide has a molecular weight of 502.51 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]-2,6-difluorophenyl]-N-methylmethanimine oxide is sourced from PubChem (CID 142418709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).