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

C31H37FN2O2 — CID 58190212

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

4-[3-fluoro-5-(2-methylpropoxy)phenyl]-1-[5-[4-(piperidin-1-ylmethyl)phenyl]-2-pyridinyl]butan-2-one (PubChem CID 58190212) has the molecular formula C31H37FN2O2 and a molecular weight of 488.65 g/mol. Its IUPAC name is 4-[3-fluoro-5-(2-methylpropoxy)phenyl]-1-[5-[4-(piperidin-1-ylmethyl)phenyl]-2-pyridinyl]butan-2-one.

Molecular Properties

• Compound Name: 4-[3-fluoro-5-(2-methylpropoxy)phenyl]-1-[5-[4-(piperidin-1-ylmethyl)phenyl]-2-pyridinyl]butan-2-one
• PubChem CID: 58190212
• Molecular Formula: C31H37FN2O2
• Molecular Weight: 488.65 g/mol
• Exact Mass: 488.28
• IUPAC Name: 4-[3-fluoro-5-(2-methylpropoxy)phenyl]-1-[5-[4-(piperidin-1-ylmethyl)phenyl]-2-pyridinyl]butan-2-one
• SMILES: CC(C)COc1cc(F)cc(CCC(=O)Cc2ccc(-c3ccc(CN4CCCCC4)cc3)cn2)c1
• InChI: InChI=1S/C31H37FN2O2/c1-23(2)22-36-31-17-25(16-28(32)18-31)8-13-30(35)19-29-12-11-27(20-33-29)26-9-6-24(7-10-26)21-34-14-4-3-5-15-34/h6-7,9-12,16-18,20,23H,3-5,8,13-15,19,21-22H2,1-2H3
• InChIKey: IYQHAKCSKNXFPE-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 42.43 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.65
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-[3-fluoro-5-(2-methylpropoxy)phenyl]-1-[5-[4-(piperidin-1-ylmethyl)phenyl]-2-pyridinyl]butan-2-one (CID 58190212) is 4-[3-fluoro-5-(2-methylpropoxy)phenyl]-1-[5-[4-(piperidin-1-ylmethyl)phenyl]-2-pyridinyl]butan-2-one.

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

The canonical SMILES for 4-[3-fluoro-5-(2-methylpropoxy)phenyl]-1-[5-[4-(piperidin-1-ylmethyl)phenyl]-2-pyridinyl]butan-2-one is CC(C)COc1cc(F)cc(CCC(=O)Cc2ccc(-c3ccc(CN4CCCCC4)cc3)cn2)c1.

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

The InChIKey is IYQHAKCSKNXFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN2O2/c1-23(2)22-36-31-17-25(16-28(32)18-31)8-13-30(35)19-29-12-11-27(20-33-29)26-9-6-24(7-10-26)21-34-14-4-3-5-15-34/h6-7,9-12,16-18,20,23H,3-5,8,13-15,19,21-22H2,1-2H3.

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

4-[3-fluoro-5-(2-methylpropoxy)phenyl]-1-[5-[4-(piperidin-1-ylmethyl)phenyl]-2-pyridinyl]butan-2-one has a molecular weight of 488.65 g/mol, XLogP of 6.65, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-fluoro-5-(2-methylpropoxy)phenyl]-1-[5-[4-(piperidin-1-ylmethyl)phenyl]-2-pyridinyl]butan-2-one is sourced from PubChem (CID 58190212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).