2-[4-[[2,6-difluoro-4-[(3E,5E)-6-methylsulfinylhepta-1,3,5-trien-3-yl]phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine

C26H31F2N3O2S — CID 143925056

About 2-[4-[[2,6-difluoro-4-[(3E,5E)-6-methylsulfinylhepta-1,3,5-trien-3-yl]phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine

2-[4-[[2,6-difluoro-4-[(3E,5E)-6-methylsulfinylhepta-1,3,5-trien-3-yl]phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine (PubChem CID 143925056) has the molecular formula C26H31F2N3O2S and a molecular weight of 487.62 g/mol. Its IUPAC name is 2-[4-[[2,6-difluoro-4-[(3E,5E)-6-methylsulfinylhepta-1,3,5-trien-3-yl]phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine.

Molecular Properties

• Compound Name: 2-[4-[[2,6-difluoro-4-[(3E,5E)-6-methylsulfinylhepta-1,3,5-trien-3-yl]phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine
• PubChem CID: 143925056
• Molecular Formula: C26H31F2N3O2S
• Molecular Weight: 487.62 g/mol
• Exact Mass: 487.21
• IUPAC Name: 2-[4-[[2,6-difluoro-4-[(3E,5E)-6-methylsulfinylhepta-1,3,5-trien-3-yl]phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine
• SMILES: C=C/C(=C\C=C(/C)S(C)=O)c1cc(F)c(OCC2CCN(c3ncc(CC)cn3)CC2)c(F)c1
• InChI: InChI=1S/C26H31F2N3O2S/c1-5-19-15-29-26(30-16-19)31-11-9-20(10-12-31)17-33-25-23(27)13-22(14-24(25)28)21(6-2)8-7-18(3)34(4)32/h6-8,13-16,20H,2,5,9-12,17H2,1,3-4H3/b18-7+,21-8+
• InChIKey: KOBXUBORJOYDLP-HJYKAQPUSA-N
• XLogP: 5.46
• TPSA: 55.32 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.62
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2,6-difluoro-4-[(3E,5E)-6-methylsulfinylhepta-1,3,5-trien-3-yl]phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine?

The IUPAC name of 2-[4-[[2,6-difluoro-4-[(3E,5E)-6-methylsulfinylhepta-1,3,5-trien-3-yl]phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine (CID 143925056) is 2-[4-[[2,6-difluoro-4-[(3E,5E)-6-methylsulfinylhepta-1,3,5-trien-3-yl]phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine.

What is the SMILES notation for 2-[4-[[2,6-difluoro-4-[(3E,5E)-6-methylsulfinylhepta-1,3,5-trien-3-yl]phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine?

The canonical SMILES for 2-[4-[[2,6-difluoro-4-[(3E,5E)-6-methylsulfinylhepta-1,3,5-trien-3-yl]phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine is C=C/C(=C\C=C(/C)S(C)=O)c1cc(F)c(OCC2CCN(c3ncc(CC)cn3)CC2)c(F)c1.

What is the InChIKey of 2-[4-[[2,6-difluoro-4-[(3E,5E)-6-methylsulfinylhepta-1,3,5-trien-3-yl]phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine?

The InChIKey is KOBXUBORJOYDLP-HJYKAQPUSA-N. The full InChI is InChI=1S/C26H31F2N3O2S/c1-5-19-15-29-26(30-16-19)31-11-9-20(10-12-31)17-33-25-23(27)13-22(14-24(25)28)21(6-2)8-7-18(3)34(4)32/h6-8,13-16,20H,2,5,9-12,17H2,1,3-4H3/b18-7+,21-8+.

What are the key properties of 2-[4-[[2,6-difluoro-4-[(3E,5E)-6-methylsulfinylhepta-1,3,5-trien-3-yl]phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine?

2-[4-[[2,6-difluoro-4-[(3E,5E)-6-methylsulfinylhepta-1,3,5-trien-3-yl]phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine has a molecular weight of 487.62 g/mol, XLogP of 5.46, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2,6-difluoro-4-[(3E,5E)-6-methylsulfinylhepta-1,3,5-trien-3-yl]phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine is sourced from PubChem (CID 143925056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).