N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide

C26H29FN4O4 — CID 53071109

About N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide

N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide (PubChem CID 53071109) has the molecular formula C26H29FN4O4 and a molecular weight of 480.54 g/mol. Its IUPAC name is N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide
• PubChem CID: 53071109
• Molecular Formula: C26H29FN4O4
• Molecular Weight: 480.54 g/mol
• Exact Mass: 480.22
• IUPAC Name: N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide
• SMILES: CCOc1ccc(CNC(=O)C2CCCN(c3ccc(=O)n(-c4ccc(F)cc4)n3)C2)cc1OC
• InChI: InChI=1S/C26H29FN4O4/c1-3-35-22-11-6-18(15-23(22)34-2)16-28-26(33)19-5-4-14-30(17-19)24-12-13-25(32)31(29-24)21-9-7-20(27)8-10-21/h6-13,15,19H,3-5,14,16-17H2,1-2H3,(H,28,33)
• InChIKey: WMKJQHBTPUSOQZ-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 85.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.54
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide?

The IUPAC name of N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide (CID 53071109) is N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide.

What is the SMILES notation for N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide?

The canonical SMILES for N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide is CCOc1ccc(CNC(=O)C2CCCN(c3ccc(=O)n(-c4ccc(F)cc4)n3)C2)cc1OC.

What is the InChIKey of N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide?

The InChIKey is WMKJQHBTPUSOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O4/c1-3-35-22-11-6-18(15-23(22)34-2)16-28-26(33)19-5-4-14-30(17-19)24-12-13-25(32)31(29-24)21-9-7-20(27)8-10-21/h6-13,15,19H,3-5,14,16-17H2,1-2H3,(H,28,33).

What are the key properties of N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide?

N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide has a molecular weight of 480.54 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide is sourced from PubChem (CID 53071109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).