1-[4-[3-(4-methylpiperazin-1-yl)propoxy]-4-pyridin-3-ylpiperidin-1-yl]-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]ethanone

C32H44F3N5O4S — CID 68644187

About 1-[4-[3-(4-methylpiperazin-1-yl)propoxy]-4-pyridin-3-ylpiperidin-1-yl]-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]ethanone

1-[4-[3-(4-methylpiperazin-1-yl)propoxy]-4-pyridin-3-ylpiperidin-1-yl]-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]ethanone (PubChem CID 68644187) has the molecular formula C32H44F3N5O4S and a molecular weight of 651.80 g/mol. Its IUPAC name is 1-[4-[3-(4-methylpiperazin-1-yl)propoxy]-4-pyridin-3-ylpiperidin-1-yl]-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[3-(4-methylpiperazin-1-yl)propoxy]-4-pyridin-3-ylpiperidin-1-yl]-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]ethanone
• PubChem CID: 68644187
• Molecular Formula: C32H44F3N5O4S
• Molecular Weight: 651.80 g/mol
• Exact Mass: 651.31
• IUPAC Name: 1-[4-[3-(4-methylpiperazin-1-yl)propoxy]-4-pyridin-3-ylpiperidin-1-yl]-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]ethanone
• SMILES: CN1CCN(CCCOC2(c3cccnc3)CCN(C(=O)CC3CCCCN3S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)CC1
• InChI: InChI=1S/C32H44F3N5O4S/c1-37-18-20-38(21-19-37)14-6-22-44-31(27-8-5-13-36-25-27)11-16-39(17-12-31)30(41)24-28-9-2-3-15-40(28)45(42,43)29-10-4-7-26(23-29)32(33,34)35/h4-5,7-8,10,13,23,25,28H,2-3,6,9,11-12,14-22,24H2,1H3
• InChIKey: XHXAUTSZESGZBP-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 86.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.80
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(4-methylpiperazin-1-yl)propoxy]-4-pyridin-3-ylpiperidin-1-yl]-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]ethanone?

The IUPAC name of 1-[4-[3-(4-methylpiperazin-1-yl)propoxy]-4-pyridin-3-ylpiperidin-1-yl]-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]ethanone (CID 68644187) is 1-[4-[3-(4-methylpiperazin-1-yl)propoxy]-4-pyridin-3-ylpiperidin-1-yl]-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]ethanone.

What is the SMILES notation for 1-[4-[3-(4-methylpiperazin-1-yl)propoxy]-4-pyridin-3-ylpiperidin-1-yl]-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]ethanone?

The canonical SMILES for 1-[4-[3-(4-methylpiperazin-1-yl)propoxy]-4-pyridin-3-ylpiperidin-1-yl]-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]ethanone is CN1CCN(CCCOC2(c3cccnc3)CCN(C(=O)CC3CCCCN3S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)CC1.

What is the InChIKey of 1-[4-[3-(4-methylpiperazin-1-yl)propoxy]-4-pyridin-3-ylpiperidin-1-yl]-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]ethanone?

The InChIKey is XHXAUTSZESGZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44F3N5O4S/c1-37-18-20-38(21-19-37)14-6-22-44-31(27-8-5-13-36-25-27)11-16-39(17-12-31)30(41)24-28-9-2-3-15-40(28)45(42,43)29-10-4-7-26(23-29)32(33,34)35/h4-5,7-8,10,13,23,25,28H,2-3,6,9,11-12,14-22,24H2,1H3.

What are the key properties of 1-[4-[3-(4-methylpiperazin-1-yl)propoxy]-4-pyridin-3-ylpiperidin-1-yl]-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]ethanone?

1-[4-[3-(4-methylpiperazin-1-yl)propoxy]-4-pyridin-3-ylpiperidin-1-yl]-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]ethanone has a molecular weight of 651.80 g/mol, XLogP of 4.21, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-(4-methylpiperazin-1-yl)propoxy]-4-pyridin-3-ylpiperidin-1-yl]-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]ethanone is sourced from PubChem (CID 68644187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).