N-[1-[2-(1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-(4-propan-2-yloxyphenyl)acetamide;oxalic acid

C31H41FN2O8 — CID 10077081

About N-[1-[2-(1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-(4-propan-2-yloxyphenyl)acetamide;oxalic acid

N-[1-[2-(1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-(4-propan-2-yloxyphenyl)acetamide;oxalic acid (PubChem CID 10077081) has the molecular formula C31H41FN2O8 and a molecular weight of 588.67 g/mol. Its IUPAC name is N-[1-[2-(1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-(4-propan-2-yloxyphenyl)acetamide;oxalic acid.

Molecular Properties

• Compound Name: N-[1-[2-(1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-(4-propan-2-yloxyphenyl)acetamide;oxalic acid
• PubChem CID: 10077081
• Molecular Formula: C31H41FN2O8
• Molecular Weight: 588.67 g/mol
• Exact Mass: 588.28
• IUPAC Name: N-[1-[2-(1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-(4-propan-2-yloxyphenyl)acetamide;oxalic acid
• SMILES: CC(C)Oc1ccc(CC(=O)N(Cc2ccc(F)cc2)C2CCN(CCC3OCCCO3)CC2)cc1.O=C(O)C(=O)O
• InChI: InChI=1S/C29H39FN2O4.C2H2O4/c1-22(2)36-27-10-6-23(7-11-27)20-28(33)32(21-24-4-8-25(30)9-5-24)26-12-15-31(16-13-26)17-14-29-34-18-3-19-35-29;3-1(4)2(5)6/h4-11,22,26,29H,3,12-21H2,1-2H3;(H,3,4)(H,5,6)
• InChIKey: YHPXZAQALSNWKB-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 125.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.67
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-(4-propan-2-yloxyphenyl)acetamide;oxalic acid?

The IUPAC name of N-[1-[2-(1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-(4-propan-2-yloxyphenyl)acetamide;oxalic acid (CID 10077081) is N-[1-[2-(1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-(4-propan-2-yloxyphenyl)acetamide;oxalic acid.

What is the SMILES notation for N-[1-[2-(1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-(4-propan-2-yloxyphenyl)acetamide;oxalic acid?

The canonical SMILES for N-[1-[2-(1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-(4-propan-2-yloxyphenyl)acetamide;oxalic acid is CC(C)Oc1ccc(CC(=O)N(Cc2ccc(F)cc2)C2CCN(CCC3OCCCO3)CC2)cc1.O=C(O)C(=O)O.

What is the InChIKey of N-[1-[2-(1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-(4-propan-2-yloxyphenyl)acetamide;oxalic acid?

The InChIKey is YHPXZAQALSNWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39FN2O4.C2H2O4/c1-22(2)36-27-10-6-23(7-11-27)20-28(33)32(21-24-4-8-25(30)9-5-24)26-12-15-31(16-13-26)17-14-29-34-18-3-19-35-29;3-1(4)2(5)6/h4-11,22,26,29H,3,12-21H2,1-2H3;(H,3,4)(H,5,6).

What are the key properties of N-[1-[2-(1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-(4-propan-2-yloxyphenyl)acetamide;oxalic acid?

N-[1-[2-(1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-(4-propan-2-yloxyphenyl)acetamide;oxalic acid has a molecular weight of 588.67 g/mol, XLogP of 3.96, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-(1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-(4-propan-2-yloxyphenyl)acetamide;oxalic acid is sourced from PubChem (CID 10077081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).