1-[4-[3-[3-[[2-(4-fluoroanilino)phenyl]methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone

C30H35FN2O3 — CID 19772029

About 1-[4-[3-[3-[[2-(4-fluoroanilino)phenyl]methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone

1-[4-[3-[3-[[2-(4-fluoroanilino)phenyl]methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone (PubChem CID 19772029) has the molecular formula C30H35FN2O3 and a molecular weight of 490.62 g/mol. Its IUPAC name is 1-[4-[3-[3-[[2-(4-fluoroanilino)phenyl]methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[3-[3-[[2-(4-fluoroanilino)phenyl]methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
• PubChem CID: 19772029
• Molecular Formula: C30H35FN2O3
• Molecular Weight: 490.62 g/mol
• Exact Mass: 490.26
• IUPAC Name: 1-[4-[3-[3-[[2-(4-fluoroanilino)phenyl]methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
• SMILES: COc1cc(C(C)=O)ccc1OCCCN1CCCC(Cc2ccccc2Nc2ccc(F)cc2)C1
• InChI: InChI=1S/C30H35FN2O3/c1-22(34)24-10-15-29(30(20-24)35-2)36-18-6-17-33-16-5-7-23(21-33)19-25-8-3-4-9-28(25)32-27-13-11-26(31)12-14-27/h3-4,8-15,20,23,32H,5-7,16-19,21H2,1-2H3
• InChIKey: PXJZNWJHFJHJAU-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.62
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
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 1-[4-[3-[3-[[2-(4-fluoroanilino)phenyl]methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone?

The IUPAC name of 1-[4-[3-[3-[[2-(4-fluoroanilino)phenyl]methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone (CID 19772029) is 1-[4-[3-[3-[[2-(4-fluoroanilino)phenyl]methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone.

What is the SMILES notation for 1-[4-[3-[3-[[2-(4-fluoroanilino)phenyl]methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone?

The canonical SMILES for 1-[4-[3-[3-[[2-(4-fluoroanilino)phenyl]methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone is COc1cc(C(C)=O)ccc1OCCCN1CCCC(Cc2ccccc2Nc2ccc(F)cc2)C1.

What is the InChIKey of 1-[4-[3-[3-[[2-(4-fluoroanilino)phenyl]methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone?

The InChIKey is PXJZNWJHFJHJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN2O3/c1-22(34)24-10-15-29(30(20-24)35-2)36-18-6-17-33-16-5-7-23(21-33)19-25-8-3-4-9-28(25)32-27-13-11-26(31)12-14-27/h3-4,8-15,20,23,32H,5-7,16-19,21H2,1-2H3.

What are the key properties of 1-[4-[3-[3-[[2-(4-fluoroanilino)phenyl]methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone?

1-[4-[3-[3-[[2-(4-fluoroanilino)phenyl]methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone has a molecular weight of 490.62 g/mol, XLogP of 6.50, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[3-[[2-(4-fluoroanilino)phenyl]methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone is sourced from PubChem (CID 19772029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).