4-[4-(4-methylphenyl)piperazin-1-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]butan-1-one

C28H36F3N3OS — CID 58576924

About 4-[4-(4-methylphenyl)piperazin-1-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]butan-1-one

4-[4-(4-methylphenyl)piperazin-1-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]butan-1-one (PubChem CID 58576924) has the molecular formula C28H36F3N3OS and a molecular weight of 519.68 g/mol. Its IUPAC name is 4-[4-(4-methylphenyl)piperazin-1-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]butan-1-one.

Molecular Properties

• Compound Name: 4-[4-(4-methylphenyl)piperazin-1-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]butan-1-one
• PubChem CID: 58576924
• Molecular Formula: C28H36F3N3OS
• Molecular Weight: 519.68 g/mol
• Exact Mass: 519.25
• IUPAC Name: 4-[4-(4-methylphenyl)piperazin-1-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]butan-1-one
• SMILES: Cc1ccc(N2CCN(CCCC(=O)N3CCC[C@H](Cc4ccc(SC(F)(F)F)cc4)C3)CC2)cc1
• InChI: InChI=1S/C28H36F3N3OS/c1-22-6-10-25(11-7-22)33-18-16-32(17-19-33)14-3-5-27(35)34-15-2-4-24(21-34)20-23-8-12-26(13-9-23)36-28(29,30)31/h6-13,24H,2-5,14-21H2,1H3/t24-/m1/s1
• InChIKey: DPJAVFPEFQLSKG-XMMPIXPASA-N
• XLogP: 5.99
• TPSA: 26.79 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.68
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methylphenyl)piperazin-1-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]butan-1-one?

The IUPAC name of 4-[4-(4-methylphenyl)piperazin-1-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]butan-1-one (CID 58576924) is 4-[4-(4-methylphenyl)piperazin-1-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]butan-1-one.

What is the SMILES notation for 4-[4-(4-methylphenyl)piperazin-1-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]butan-1-one?

The canonical SMILES for 4-[4-(4-methylphenyl)piperazin-1-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]butan-1-one is Cc1ccc(N2CCN(CCCC(=O)N3CCC[C@H](Cc4ccc(SC(F)(F)F)cc4)C3)CC2)cc1.

What is the InChIKey of 4-[4-(4-methylphenyl)piperazin-1-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]butan-1-one?

The InChIKey is DPJAVFPEFQLSKG-XMMPIXPASA-N. The full InChI is InChI=1S/C28H36F3N3OS/c1-22-6-10-25(11-7-22)33-18-16-32(17-19-33)14-3-5-27(35)34-15-2-4-24(21-34)20-23-8-12-26(13-9-23)36-28(29,30)31/h6-13,24H,2-5,14-21H2,1H3/t24-/m1/s1.

What are the key properties of 4-[4-(4-methylphenyl)piperazin-1-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]butan-1-one?

4-[4-(4-methylphenyl)piperazin-1-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]butan-1-one has a molecular weight of 519.68 g/mol, XLogP of 5.99, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4-methylphenyl)piperazin-1-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 58576924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).