3-[1-[3-[4-(1,3-benzoxazol-2-yl)-3-fluorophenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole

C28H25F2N3O3 — CID 122196379

About 3-[1-[3-[4-(1,3-benzoxazol-2-yl)-3-fluorophenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole

3-[1-[3-[4-(1,3-benzoxazol-2-yl)-3-fluorophenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole (PubChem CID 122196379) has the molecular formula C28H25F2N3O3 and a molecular weight of 489.52 g/mol. Its IUPAC name is 3-[1-[3-[4-(1,3-benzoxazol-2-yl)-3-fluorophenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole.

Molecular Properties

• Compound Name: 3-[1-[3-[4-(1,3-benzoxazol-2-yl)-3-fluorophenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole
• PubChem CID: 122196379
• Molecular Formula: C28H25F2N3O3
• Molecular Weight: 489.52 g/mol
• Exact Mass: 489.19
• IUPAC Name: 3-[1-[3-[4-(1,3-benzoxazol-2-yl)-3-fluorophenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole
• SMILES: Fc1ccc2c(C3CCN(CCCOc4ccc(-c5nc6ccccc6o5)c(F)c4)CC3)noc2c1
• InChI: InChI=1S/C28H25F2N3O3/c29-19-6-8-22-26(16-19)36-32-27(22)18-10-13-33(14-11-18)12-3-15-34-20-7-9-21(23(30)17-20)28-31-24-4-1-2-5-25(24)35-28/h1-2,4-9,16-18H,3,10-15H2
• InChIKey: SZAARPVLKHDSNR-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 64.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.52
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-[4-(1,3-benzoxazol-2-yl)-3-fluorophenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole?

The IUPAC name of 3-[1-[3-[4-(1,3-benzoxazol-2-yl)-3-fluorophenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole (CID 122196379) is 3-[1-[3-[4-(1,3-benzoxazol-2-yl)-3-fluorophenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole.

What is the SMILES notation for 3-[1-[3-[4-(1,3-benzoxazol-2-yl)-3-fluorophenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole?

The canonical SMILES for 3-[1-[3-[4-(1,3-benzoxazol-2-yl)-3-fluorophenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole is Fc1ccc2c(C3CCN(CCCOc4ccc(-c5nc6ccccc6o5)c(F)c4)CC3)noc2c1.

What is the InChIKey of 3-[1-[3-[4-(1,3-benzoxazol-2-yl)-3-fluorophenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole?

The InChIKey is SZAARPVLKHDSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2N3O3/c29-19-6-8-22-26(16-19)36-32-27(22)18-10-13-33(14-11-18)12-3-15-34-20-7-9-21(23(30)17-20)28-31-24-4-1-2-5-25(24)35-28/h1-2,4-9,16-18H,3,10-15H2.

What are the key properties of 3-[1-[3-[4-(1,3-benzoxazol-2-yl)-3-fluorophenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole?

3-[1-[3-[4-(1,3-benzoxazol-2-yl)-3-fluorophenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole has a molecular weight of 489.52 g/mol, XLogP of 6.56, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[3-[4-(1,3-benzoxazol-2-yl)-3-fluorophenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole is sourced from PubChem (CID 122196379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).