[1-[(4-ethoxyphenyl)methyl]piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone;oxalic acid

C27H34FN3O6 — CID 171151329

About [1-[(4-ethoxyphenyl)methyl]piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone;oxalic acid

[1-[(4-ethoxyphenyl)methyl]piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone;oxalic acid (PubChem CID 171151329) has the molecular formula C27H34FN3O6 and a molecular weight of 515.58 g/mol. Its IUPAC name is [1-[(4-ethoxyphenyl)methyl]piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone;oxalic acid.

Molecular Properties

• Compound Name: [1-[(4-ethoxyphenyl)methyl]piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone;oxalic acid
• PubChem CID: 171151329
• Molecular Formula: C27H34FN3O6
• Molecular Weight: 515.58 g/mol
• Exact Mass: 515.24
• IUPAC Name: [1-[(4-ethoxyphenyl)methyl]piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone;oxalic acid
• SMILES: CCOc1ccc(CN2CCC(C(=O)N3CCN(c4ccccc4F)CC3)CC2)cc1.O=C(O)C(=O)O
• InChI: InChI=1S/C25H32FN3O2.C2H2O4/c1-2-31-22-9-7-20(8-10-22)19-27-13-11-21(12-14-27)25(30)29-17-15-28(16-18-29)24-6-4-3-5-23(24)26;3-1(4)2(5)6/h3-10,21H,2,11-19H2,1H3;(H,3,4)(H,5,6)
• InChIKey: QFINEJMILIAQMW-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 110.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.58
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[(4-ethoxyphenyl)methyl]piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone;oxalic acid?

The IUPAC name of [1-[(4-ethoxyphenyl)methyl]piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone;oxalic acid (CID 171151329) is [1-[(4-ethoxyphenyl)methyl]piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone;oxalic acid.

What is the SMILES notation for [1-[(4-ethoxyphenyl)methyl]piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone;oxalic acid?

The canonical SMILES for [1-[(4-ethoxyphenyl)methyl]piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone;oxalic acid is CCOc1ccc(CN2CCC(C(=O)N3CCN(c4ccccc4F)CC3)CC2)cc1.O=C(O)C(=O)O.

What is the InChIKey of [1-[(4-ethoxyphenyl)methyl]piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone;oxalic acid?

The InChIKey is QFINEJMILIAQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN3O2.C2H2O4/c1-2-31-22-9-7-20(8-10-22)19-27-13-11-21(12-14-27)25(30)29-17-15-28(16-18-29)24-6-4-3-5-23(24)26;3-1(4)2(5)6/h3-10,21H,2,11-19H2,1H3;(H,3,4)(H,5,6).

What are the key properties of [1-[(4-ethoxyphenyl)methyl]piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone;oxalic acid?

[1-[(4-ethoxyphenyl)methyl]piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone;oxalic acid has a molecular weight of 515.58 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(4-ethoxyphenyl)methyl]piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone;oxalic acid is sourced from PubChem (CID 171151329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).