1-[4-[(3-fluorophenyl)-(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]ethanone

C34H49FN4O5S — CID 66703204

About 1-[4-[(3-fluorophenyl)-(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]ethanone

1-[4-[(3-fluorophenyl)-(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]ethanone (PubChem CID 66703204) has the molecular formula C34H49FN4O5S and a molecular weight of 644.85 g/mol. Its IUPAC name is 1-[4-[(3-fluorophenyl)-(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]ethanone.

Molecular Properties

• Compound Name: 1-[4-[(3-fluorophenyl)-(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]ethanone
• PubChem CID: 66703204
• Molecular Formula: C34H49FN4O5S
• Molecular Weight: 644.85 g/mol
• Exact Mass: 644.34
• IUPAC Name: 1-[4-[(3-fluorophenyl)-(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]ethanone
• SMILES: COc1cc(C)c(S(=O)(=O)N2CCCCC2COCC(=O)N2CCC(C(c3cccc(F)c3)N3CCN(C)CC3)CC2)c(C)c1
• InChI: InChI=1S/C34H49FN4O5S/c1-25-20-31(43-4)21-26(2)34(25)45(41,42)39-13-6-5-10-30(39)23-44-24-32(40)37-14-11-27(12-15-37)33(28-8-7-9-29(35)22-28)38-18-16-36(3)17-19-38/h7-9,20-22,27,30,33H,5-6,10-19,23-24H2,1-4H3
• InChIKey: STURJGPKARALPE-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 82.63 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.85
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-fluorophenyl)-(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]ethanone?

The IUPAC name of 1-[4-[(3-fluorophenyl)-(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]ethanone (CID 66703204) is 1-[4-[(3-fluorophenyl)-(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]ethanone.

What is the SMILES notation for 1-[4-[(3-fluorophenyl)-(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]ethanone?

The canonical SMILES for 1-[4-[(3-fluorophenyl)-(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]ethanone is COc1cc(C)c(S(=O)(=O)N2CCCCC2COCC(=O)N2CCC(C(c3cccc(F)c3)N3CCN(C)CC3)CC2)c(C)c1.

What is the InChIKey of 1-[4-[(3-fluorophenyl)-(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]ethanone?

The InChIKey is STURJGPKARALPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49FN4O5S/c1-25-20-31(43-4)21-26(2)34(25)45(41,42)39-13-6-5-10-30(39)23-44-24-32(40)37-14-11-27(12-15-37)33(28-8-7-9-29(35)22-28)38-18-16-36(3)17-19-38/h7-9,20-22,27,30,33H,5-6,10-19,23-24H2,1-4H3.

What are the key properties of 1-[4-[(3-fluorophenyl)-(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]ethanone?

1-[4-[(3-fluorophenyl)-(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]ethanone has a molecular weight of 644.85 g/mol, XLogP of 4.24, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(3-fluorophenyl)-(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]ethanone is sourced from PubChem (CID 66703204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).