[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone

C22H22F3IN2O2 — CID 58222307

About [3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone

[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone (PubChem CID 58222307) has the molecular formula C22H22F3IN2O2 and a molecular weight of 530.33 g/mol. Its IUPAC name is [3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone.

Molecular Properties

• Compound Name: [3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone
• PubChem CID: 58222307
• Molecular Formula: C22H22F3IN2O2
• Molecular Weight: 530.33 g/mol
• Exact Mass: 530.07
• IUPAC Name: [3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone
• SMILES: O=C(c1ccc(F)c(F)c1Cc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1
• InChI: InChI=1S/C22H22F3IN2O2/c23-17-7-6-15(16(20(17)25)9-13-4-5-14(26)10-18(13)24)21(29)28-11-22(30,12-28)19-3-1-2-8-27-19/h4-7,10,19,27,30H,1-3,8-9,11-12H2/t19-/m0/s1
• InChIKey: RXHHALUSMNNHCX-IBGZPJMESA-N
• XLogP: 3.63
• TPSA: 52.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.33
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone?

The IUPAC name of [3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone (CID 58222307) is [3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone.

What is the SMILES notation for [3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone?

The canonical SMILES for [3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone is O=C(c1ccc(F)c(F)c1Cc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1.

What is the InChIKey of [3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone?

The InChIKey is RXHHALUSMNNHCX-IBGZPJMESA-N. The full InChI is InChI=1S/C22H22F3IN2O2/c23-17-7-6-15(16(20(17)25)9-13-4-5-14(26)10-18(13)24)21(29)28-11-22(30,12-28)19-3-1-2-8-27-19/h4-7,10,19,27,30H,1-3,8-9,11-12H2/t19-/m0/s1.

What are the key properties of [3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone?

[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone has a molecular weight of 530.33 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone is sourced from PubChem (CID 58222307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).