4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]butan-1-one

C26H30F4N4O4 — CID 58577099

About 4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]butan-1-one

4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]butan-1-one (PubChem CID 58577099) has the molecular formula C26H30F4N4O4 and a molecular weight of 538.54 g/mol. Its IUPAC name is 4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]butan-1-one.

Molecular Properties

• Compound Name: 4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]butan-1-one
• PubChem CID: 58577099
• Molecular Formula: C26H30F4N4O4
• Molecular Weight: 538.54 g/mol
• Exact Mass: 538.22
• IUPAC Name: 4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]butan-1-one
• SMILES: O=C(CCCN1CCN(c2ccc(F)cc2)CC1)N1CCC(Oc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1
• InChI: InChI=1S/C26H30F4N4O4/c27-19-3-5-20(6-4-19)32-16-14-31(15-17-32)11-1-2-25(35)33-12-9-21(10-13-33)38-22-7-8-24(34(36)37)23(18-22)26(28,29)30/h3-8,18,21H,1-2,9-17H2
• InChIKey: CSHQGGXOAXYSTG-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 79.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.54
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]butan-1-one?

The IUPAC name of 4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]butan-1-one (CID 58577099) is 4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]butan-1-one.

What is the SMILES notation for 4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]butan-1-one?

The canonical SMILES for 4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]butan-1-one is O=C(CCCN1CCN(c2ccc(F)cc2)CC1)N1CCC(Oc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1.

What is the InChIKey of 4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]butan-1-one?

The InChIKey is CSHQGGXOAXYSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F4N4O4/c27-19-3-5-20(6-4-19)32-16-14-31(15-17-32)11-1-2-25(35)33-12-9-21(10-13-33)38-22-7-8-24(34(36)37)23(18-22)26(28,29)30/h3-8,18,21H,1-2,9-17H2.

What are the key properties of 4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]butan-1-one?

4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]butan-1-one has a molecular weight of 538.54 g/mol, XLogP of 4.72, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 58577099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).