1-[4-[3-[4-[4-[1-(3-fluorophenyl)propyl]-1,2-oxazol-3-yl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone

C29H35FN2O4 — CID 141264082

About 1-[4-[3-[4-[4-[1-(3-fluorophenyl)propyl]-1,2-oxazol-3-yl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone

1-[4-[3-[4-[4-[1-(3-fluorophenyl)propyl]-1,2-oxazol-3-yl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone (PubChem CID 141264082) has the molecular formula C29H35FN2O4 and a molecular weight of 494.61 g/mol. Its IUPAC name is 1-[4-[3-[4-[4-[1-(3-fluorophenyl)propyl]-1,2-oxazol-3-yl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[3-[4-[4-[1-(3-fluorophenyl)propyl]-1,2-oxazol-3-yl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
• PubChem CID: 141264082
• Molecular Formula: C29H35FN2O4
• Molecular Weight: 494.61 g/mol
• Exact Mass: 494.26
• IUPAC Name: 1-[4-[3-[4-[4-[1-(3-fluorophenyl)propyl]-1,2-oxazol-3-yl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
• SMILES: CCC(c1cccc(F)c1)c1conc1C1CCN(CCCOc2ccc(C(C)=O)cc2OC)CC1
• InChI: InChI=1S/C29H35FN2O4/c1-4-25(23-7-5-8-24(30)17-23)26-19-36-31-29(26)21-11-14-32(15-12-21)13-6-16-35-27-10-9-22(20(2)33)18-28(27)34-3/h5,7-10,17-19,21,25H,4,6,11-16H2,1-3H3
• InChIKey: HASOYWOTRAWWHT-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 64.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.61
LogP ≤ 5	6.22
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 1-[4-[3-[4-[4-[1-(3-fluorophenyl)propyl]-1,2-oxazol-3-yl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone?

The IUPAC name of 1-[4-[3-[4-[4-[1-(3-fluorophenyl)propyl]-1,2-oxazol-3-yl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone (CID 141264082) is 1-[4-[3-[4-[4-[1-(3-fluorophenyl)propyl]-1,2-oxazol-3-yl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone.

What is the SMILES notation for 1-[4-[3-[4-[4-[1-(3-fluorophenyl)propyl]-1,2-oxazol-3-yl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone?

The canonical SMILES for 1-[4-[3-[4-[4-[1-(3-fluorophenyl)propyl]-1,2-oxazol-3-yl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone is CCC(c1cccc(F)c1)c1conc1C1CCN(CCCOc2ccc(C(C)=O)cc2OC)CC1.

What is the InChIKey of 1-[4-[3-[4-[4-[1-(3-fluorophenyl)propyl]-1,2-oxazol-3-yl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone?

The InChIKey is HASOYWOTRAWWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN2O4/c1-4-25(23-7-5-8-24(30)17-23)26-19-36-31-29(26)21-11-14-32(15-12-21)13-6-16-35-27-10-9-22(20(2)33)18-28(27)34-3/h5,7-10,17-19,21,25H,4,6,11-16H2,1-3H3.

What are the key properties of 1-[4-[3-[4-[4-[1-(3-fluorophenyl)propyl]-1,2-oxazol-3-yl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone?

1-[4-[3-[4-[4-[1-(3-fluorophenyl)propyl]-1,2-oxazol-3-yl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone has a molecular weight of 494.61 g/mol, XLogP of 6.22, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[4-[4-[1-(3-fluorophenyl)propyl]-1,2-oxazol-3-yl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone is sourced from PubChem (CID 141264082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).