1-[5-(4-ethoxyphenyl)-6-(piperidin-1-ylmethyl)-2-pyridinyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]butan-2-one

C33H41FN2O3 — CID 58190136

About 1-[5-(4-ethoxyphenyl)-6-(piperidin-1-ylmethyl)-2-pyridinyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]butan-2-one

1-[5-(4-ethoxyphenyl)-6-(piperidin-1-ylmethyl)-2-pyridinyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]butan-2-one (PubChem CID 58190136) has the molecular formula C33H41FN2O3 and a molecular weight of 532.70 g/mol. Its IUPAC name is 1-[5-(4-ethoxyphenyl)-6-(piperidin-1-ylmethyl)-2-pyridinyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]butan-2-one.

Molecular Properties

• Compound Name: 1-[5-(4-ethoxyphenyl)-6-(piperidin-1-ylmethyl)-2-pyridinyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]butan-2-one
• PubChem CID: 58190136
• Molecular Formula: C33H41FN2O3
• Molecular Weight: 532.70 g/mol
• Exact Mass: 532.31
• IUPAC Name: 1-[5-(4-ethoxyphenyl)-6-(piperidin-1-ylmethyl)-2-pyridinyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]butan-2-one
• SMILES: CCOc1ccc(-c2ccc(CC(=O)CCc3cc(F)cc(OCC(C)C)c3)nc2CN2CCCCC2)cc1
• InChI: InChI=1S/C33H41FN2O3/c1-4-38-30-13-9-26(10-14-30)32-15-11-28(35-33(32)22-36-16-6-5-7-17-36)21-29(37)12-8-25-18-27(34)20-31(19-25)39-23-24(2)3/h9-11,13-15,18-20,24H,4-8,12,16-17,21-23H2,1-3H3
• InChIKey: ACOJHTZYTNANSN-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 51.66 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.70
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-ethoxyphenyl)-6-(piperidin-1-ylmethyl)-2-pyridinyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]butan-2-one?

The IUPAC name of 1-[5-(4-ethoxyphenyl)-6-(piperidin-1-ylmethyl)-2-pyridinyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]butan-2-one (CID 58190136) is 1-[5-(4-ethoxyphenyl)-6-(piperidin-1-ylmethyl)-2-pyridinyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]butan-2-one.

What is the SMILES notation for 1-[5-(4-ethoxyphenyl)-6-(piperidin-1-ylmethyl)-2-pyridinyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]butan-2-one?

The canonical SMILES for 1-[5-(4-ethoxyphenyl)-6-(piperidin-1-ylmethyl)-2-pyridinyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]butan-2-one is CCOc1ccc(-c2ccc(CC(=O)CCc3cc(F)cc(OCC(C)C)c3)nc2CN2CCCCC2)cc1.

What is the InChIKey of 1-[5-(4-ethoxyphenyl)-6-(piperidin-1-ylmethyl)-2-pyridinyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]butan-2-one?

The InChIKey is ACOJHTZYTNANSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41FN2O3/c1-4-38-30-13-9-26(10-14-30)32-15-11-28(35-33(32)22-36-16-6-5-7-17-36)21-29(37)12-8-25-18-27(34)20-31(19-25)39-23-24(2)3/h9-11,13-15,18-20,24H,4-8,12,16-17,21-23H2,1-3H3.

What are the key properties of 1-[5-(4-ethoxyphenyl)-6-(piperidin-1-ylmethyl)-2-pyridinyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]butan-2-one?

1-[5-(4-ethoxyphenyl)-6-(piperidin-1-ylmethyl)-2-pyridinyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]butan-2-one has a molecular weight of 532.70 g/mol, XLogP of 7.05, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(4-ethoxyphenyl)-6-(piperidin-1-ylmethyl)-2-pyridinyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]butan-2-one is sourced from PubChem (CID 58190136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).