3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]propan-1-one

C28H36F2N4O5 — CID 58576032

About 3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]propan-1-one

3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]propan-1-one (PubChem CID 58576032) has the molecular formula C28H36F2N4O5 and a molecular weight of 546.62 g/mol. Its IUPAC name is 3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]propan-1-one
• PubChem CID: 58576032
• Molecular Formula: C28H36F2N4O5
• Molecular Weight: 546.62 g/mol
• Exact Mass: 546.27
• IUPAC Name: 3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]propan-1-one
• SMILES: CC(C)COc1cc(OC2CCN(C(=O)CCN3CCN(c4ccc(F)cc4F)CC3)CC2)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C28H36F2N4O5/c1-20(2)19-38-27-18-23(4-6-26(27)34(36)37)39-22-7-11-33(12-8-22)28(35)9-10-31-13-15-32(16-14-31)25-5-3-21(29)17-24(25)30/h3-6,17-18,20,22H,7-16,19H2,1-2H3
• InChIKey: WNRAKABQLDUURF-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 88.39 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.62
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]propan-1-one?

The IUPAC name of 3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]propan-1-one (CID 58576032) is 3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]propan-1-one.

What is the SMILES notation for 3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]propan-1-one?

The canonical SMILES for 3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]propan-1-one is CC(C)COc1cc(OC2CCN(C(=O)CCN3CCN(c4ccc(F)cc4F)CC3)CC2)ccc1[N+](=O)[O-].

What is the InChIKey of 3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]propan-1-one?

The InChIKey is WNRAKABQLDUURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F2N4O5/c1-20(2)19-38-27-18-23(4-6-26(27)34(36)37)39-22-7-11-33(12-8-22)28(35)9-10-31-13-15-32(16-14-31)25-5-3-21(29)17-24(25)30/h3-6,17-18,20,22H,7-16,19H2,1-2H3.

What are the key properties of 3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]propan-1-one?

3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]propan-1-one has a molecular weight of 546.62 g/mol, XLogP of 4.49, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 58576032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).