6-fluoro-3-[1-[3-[4-(pyrrolidin-1-ylmethyl)phenoxy]propyl]piperidin-4-yl]-1,2-benzoxazole

C26H32FN3O2 — CID 164617893

About 6-fluoro-3-[1-[3-[4-(pyrrolidin-1-ylmethyl)phenoxy]propyl]piperidin-4-yl]-1,2-benzoxazole

6-fluoro-3-[1-[3-[4-(pyrrolidin-1-ylmethyl)phenoxy]propyl]piperidin-4-yl]-1,2-benzoxazole (PubChem CID 164617893) has the molecular formula C26H32FN3O2 and a molecular weight of 437.56 g/mol. Its IUPAC name is 6-fluoro-3-[1-[3-[4-(pyrrolidin-1-ylmethyl)phenoxy]propyl]piperidin-4-yl]-1,2-benzoxazole.

Molecular Properties

• Compound Name: 6-fluoro-3-[1-[3-[4-(pyrrolidin-1-ylmethyl)phenoxy]propyl]piperidin-4-yl]-1,2-benzoxazole
• PubChem CID: 164617893
• Molecular Formula: C26H32FN3O2
• Molecular Weight: 437.56 g/mol
• Exact Mass: 437.25
• IUPAC Name: 6-fluoro-3-[1-[3-[4-(pyrrolidin-1-ylmethyl)phenoxy]propyl]piperidin-4-yl]-1,2-benzoxazole
• SMILES: Fc1ccc2c(C3CCN(CCCOc4ccc(CN5CCCC5)cc4)CC3)noc2c1
• InChI: InChI=1S/C26H32FN3O2/c27-22-6-9-24-25(18-22)32-28-26(24)21-10-15-29(16-11-21)14-3-17-31-23-7-4-20(5-8-23)19-30-12-1-2-13-30/h4-9,18,21H,1-3,10-17,19H2
• InChIKey: XOGYORIOPYTSDW-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 41.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.56
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-fluoro-3-[1-[3-[4-(pyrrolidin-1-ylmethyl)phenoxy]propyl]piperidin-4-yl]-1,2-benzoxazole (CID 164617893) is 6-fluoro-3-[1-[3-[4-(pyrrolidin-1-ylmethyl)phenoxy]propyl]piperidin-4-yl]-1,2-benzoxazole.

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

The canonical SMILES for 6-fluoro-3-[1-[3-[4-(pyrrolidin-1-ylmethyl)phenoxy]propyl]piperidin-4-yl]-1,2-benzoxazole is Fc1ccc2c(C3CCN(CCCOc4ccc(CN5CCCC5)cc4)CC3)noc2c1.

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

The InChIKey is XOGYORIOPYTSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN3O2/c27-22-6-9-24-25(18-22)32-28-26(24)21-10-15-29(16-11-21)14-3-17-31-23-7-4-20(5-8-23)19-30-12-1-2-13-30/h4-9,18,21H,1-3,10-17,19H2.

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

6-fluoro-3-[1-[3-[4-(pyrrolidin-1-ylmethyl)phenoxy]propyl]piperidin-4-yl]-1,2-benzoxazole has a molecular weight of 437.56 g/mol, XLogP of 5.21, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-3-[1-[3-[4-(pyrrolidin-1-ylmethyl)phenoxy]propyl]piperidin-4-yl]-1,2-benzoxazole is sourced from PubChem (CID 164617893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).