4-[(2-fluoro-4-iodophenyl)methyl]-5-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidine-1-carbonyl]-1-methylpyridin-2-one

C22H25FIN3O3 — CID 58222213

About 4-[(2-fluoro-4-iodophenyl)methyl]-5-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidine-1-carbonyl]-1-methylpyridin-2-one

4-[(2-fluoro-4-iodophenyl)methyl]-5-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidine-1-carbonyl]-1-methylpyridin-2-one (PubChem CID 58222213) has the molecular formula C22H25FIN3O3 and a molecular weight of 525.36 g/mol. Its IUPAC name is 4-[(2-fluoro-4-iodophenyl)methyl]-5-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidine-1-carbonyl]-1-methylpyridin-2-one.

Molecular Properties

• Compound Name: 4-[(2-fluoro-4-iodophenyl)methyl]-5-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidine-1-carbonyl]-1-methylpyridin-2-one
• PubChem CID: 58222213
• Molecular Formula: C22H25FIN3O3
• Molecular Weight: 525.36 g/mol
• Exact Mass: 525.09
• IUPAC Name: 4-[(2-fluoro-4-iodophenyl)methyl]-5-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidine-1-carbonyl]-1-methylpyridin-2-one
• SMILES: Cn1cc(C(=O)N2CC(O)([C@@H]3CCCCN3)C2)c(Cc2ccc(I)cc2F)cc1=O
• InChI: InChI=1S/C22H25FIN3O3/c1-26-11-17(15(9-20(26)28)8-14-5-6-16(24)10-18(14)23)21(29)27-12-22(30,13-27)19-4-2-3-7-25-19/h5-6,9-11,19,25,30H,2-4,7-8,12-13H2,1H3/t19-/m0/s1
• InChIKey: UIWIDWSKYNEBHL-IBGZPJMESA-N
• XLogP: 2.05
• TPSA: 74.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.36
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluoro-4-iodophenyl)methyl]-5-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidine-1-carbonyl]-1-methylpyridin-2-one?

The IUPAC name of 4-[(2-fluoro-4-iodophenyl)methyl]-5-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidine-1-carbonyl]-1-methylpyridin-2-one (CID 58222213) is 4-[(2-fluoro-4-iodophenyl)methyl]-5-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidine-1-carbonyl]-1-methylpyridin-2-one.

What is the SMILES notation for 4-[(2-fluoro-4-iodophenyl)methyl]-5-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidine-1-carbonyl]-1-methylpyridin-2-one?

The canonical SMILES for 4-[(2-fluoro-4-iodophenyl)methyl]-5-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidine-1-carbonyl]-1-methylpyridin-2-one is Cn1cc(C(=O)N2CC(O)([C@@H]3CCCCN3)C2)c(Cc2ccc(I)cc2F)cc1=O.

What is the InChIKey of 4-[(2-fluoro-4-iodophenyl)methyl]-5-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidine-1-carbonyl]-1-methylpyridin-2-one?

The InChIKey is UIWIDWSKYNEBHL-IBGZPJMESA-N. The full InChI is InChI=1S/C22H25FIN3O3/c1-26-11-17(15(9-20(26)28)8-14-5-6-16(24)10-18(14)23)21(29)27-12-22(30,13-27)19-4-2-3-7-25-19/h5-6,9-11,19,25,30H,2-4,7-8,12-13H2,1H3/t19-/m0/s1.

What are the key properties of 4-[(2-fluoro-4-iodophenyl)methyl]-5-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidine-1-carbonyl]-1-methylpyridin-2-one?

4-[(2-fluoro-4-iodophenyl)methyl]-5-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidine-1-carbonyl]-1-methylpyridin-2-one has a molecular weight of 525.36 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-fluoro-4-iodophenyl)methyl]-5-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidine-1-carbonyl]-1-methylpyridin-2-one is sourced from PubChem (CID 58222213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).