ethane;2-[5-(4-ethoxyphenyl)-2-pyridinyl]-N-[[3-fluoro-5-(3-morpholin-4-ylpropoxy)phenyl]methyl]acetamide

C31H40FN3O4 — CID 143708346

About ethane;2-[5-(4-ethoxyphenyl)-2-pyridinyl]-N-[[3-fluoro-5-(3-morpholin-4-ylpropoxy)phenyl]methyl]acetamide

ethane;2-[5-(4-ethoxyphenyl)-2-pyridinyl]-N-[[3-fluoro-5-(3-morpholin-4-ylpropoxy)phenyl]methyl]acetamide (PubChem CID 143708346) has the molecular formula C31H40FN3O4 and a molecular weight of 537.68 g/mol. Its IUPAC name is ethane;2-[5-(4-ethoxyphenyl)-2-pyridinyl]-N-[[3-fluoro-5-(3-morpholin-4-ylpropoxy)phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: ethane;2-[5-(4-ethoxyphenyl)-2-pyridinyl]-N-[[3-fluoro-5-(3-morpholin-4-ylpropoxy)phenyl]methyl]acetamide
• PubChem CID: 143708346
• Molecular Formula: C31H40FN3O4
• Molecular Weight: 537.68 g/mol
• Exact Mass: 537.30
• IUPAC Name: ethane;2-[5-(4-ethoxyphenyl)-2-pyridinyl]-N-[[3-fluoro-5-(3-morpholin-4-ylpropoxy)phenyl]methyl]acetamide
• SMILES: CC.CCOc1ccc(-c2ccc(CC(=O)NCc3cc(F)cc(OCCCN4CCOCC4)c3)nc2)cc1
• InChI: InChI=1S/C29H34FN3O4.C2H6/c1-2-36-27-8-5-23(6-9-27)24-4-7-26(31-21-24)19-29(34)32-20-22-16-25(30)18-28(17-22)37-13-3-10-33-11-14-35-15-12-33;1-2/h4-9,16-18,21H,2-3,10-15,19-20H2,1H3,(H,32,34);1-2H3
• InChIKey: YADLVJXDZZZBOE-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 72.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.68
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
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 ethane;2-[5-(4-ethoxyphenyl)-2-pyridinyl]-N-[[3-fluoro-5-(3-morpholin-4-ylpropoxy)phenyl]methyl]acetamide?

The IUPAC name of ethane;2-[5-(4-ethoxyphenyl)-2-pyridinyl]-N-[[3-fluoro-5-(3-morpholin-4-ylpropoxy)phenyl]methyl]acetamide (CID 143708346) is ethane;2-[5-(4-ethoxyphenyl)-2-pyridinyl]-N-[[3-fluoro-5-(3-morpholin-4-ylpropoxy)phenyl]methyl]acetamide.

What is the SMILES notation for ethane;2-[5-(4-ethoxyphenyl)-2-pyridinyl]-N-[[3-fluoro-5-(3-morpholin-4-ylpropoxy)phenyl]methyl]acetamide?

The canonical SMILES for ethane;2-[5-(4-ethoxyphenyl)-2-pyridinyl]-N-[[3-fluoro-5-(3-morpholin-4-ylpropoxy)phenyl]methyl]acetamide is CC.CCOc1ccc(-c2ccc(CC(=O)NCc3cc(F)cc(OCCCN4CCOCC4)c3)nc2)cc1.

What is the InChIKey of ethane;2-[5-(4-ethoxyphenyl)-2-pyridinyl]-N-[[3-fluoro-5-(3-morpholin-4-ylpropoxy)phenyl]methyl]acetamide?

The InChIKey is YADLVJXDZZZBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN3O4.C2H6/c1-2-36-27-8-5-23(6-9-27)24-4-7-26(31-21-24)19-29(34)32-20-22-16-25(30)18-28(17-22)37-13-3-10-33-11-14-35-15-12-33;1-2/h4-9,16-18,21H,2-3,10-15,19-20H2,1H3,(H,32,34);1-2H3.

What are the key properties of ethane;2-[5-(4-ethoxyphenyl)-2-pyridinyl]-N-[[3-fluoro-5-(3-morpholin-4-ylpropoxy)phenyl]methyl]acetamide?

ethane;2-[5-(4-ethoxyphenyl)-2-pyridinyl]-N-[[3-fluoro-5-(3-morpholin-4-ylpropoxy)phenyl]methyl]acetamide has a molecular weight of 537.68 g/mol, XLogP of 5.27, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;2-[5-(4-ethoxyphenyl)-2-pyridinyl]-N-[[3-fluoro-5-(3-morpholin-4-ylpropoxy)phenyl]methyl]acetamide is sourced from PubChem (CID 143708346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).