[3-[[4-[2-(diethylamino)ethyl]piperazin-1-yl]methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]methanone

C28H36F3IN4O2 — CID 58222193

About [3-[[4-[2-(diethylamino)ethyl]piperazin-1-yl]methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]methanone

[3-[[4-[2-(diethylamino)ethyl]piperazin-1-yl]methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]methanone (PubChem CID 58222193) has the molecular formula C28H36F3IN4O2 and a molecular weight of 644.52 g/mol. Its IUPAC name is [3-[[4-[2-(diethylamino)ethyl]piperazin-1-yl]methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]methanone.

Molecular Properties

• Compound Name: [3-[[4-[2-(diethylamino)ethyl]piperazin-1-yl]methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]methanone
• PubChem CID: 58222193
• Molecular Formula: C28H36F3IN4O2
• Molecular Weight: 644.52 g/mol
• Exact Mass: 644.18
• IUPAC Name: [3-[[4-[2-(diethylamino)ethyl]piperazin-1-yl]methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]methanone
• SMILES: CCN(CC)CCN1CCN(CC2(O)CN(C(=O)c3ccc(F)c(F)c3Cc3ccc(I)cc3F)C2)CC1
• InChI: InChI=1S/C28H36F3IN4O2/c1-3-33(4-2)9-10-34-11-13-35(14-12-34)17-28(38)18-36(19-28)27(37)22-7-8-24(29)26(31)23(22)15-20-5-6-21(32)16-25(20)30/h5-8,16,38H,3-4,9-15,17-19H2,1-2H3
• InChIKey: KZQLADZQNICZBU-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 50.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.52
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
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 [3-[[4-[2-(diethylamino)ethyl]piperazin-1-yl]methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]methanone?

The IUPAC name of [3-[[4-[2-(diethylamino)ethyl]piperazin-1-yl]methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]methanone (CID 58222193) is [3-[[4-[2-(diethylamino)ethyl]piperazin-1-yl]methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]methanone.

What is the SMILES notation for [3-[[4-[2-(diethylamino)ethyl]piperazin-1-yl]methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]methanone?

The canonical SMILES for [3-[[4-[2-(diethylamino)ethyl]piperazin-1-yl]methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]methanone is CCN(CC)CCN1CCN(CC2(O)CN(C(=O)c3ccc(F)c(F)c3Cc3ccc(I)cc3F)C2)CC1.

What is the InChIKey of [3-[[4-[2-(diethylamino)ethyl]piperazin-1-yl]methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]methanone?

The InChIKey is KZQLADZQNICZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F3IN4O2/c1-3-33(4-2)9-10-34-11-13-35(14-12-34)17-28(38)18-36(19-28)27(37)22-7-8-24(29)26(31)23(22)15-20-5-6-21(32)16-25(20)30/h5-8,16,38H,3-4,9-15,17-19H2,1-2H3.

What are the key properties of [3-[[4-[2-(diethylamino)ethyl]piperazin-1-yl]methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]methanone?

[3-[[4-[2-(diethylamino)ethyl]piperazin-1-yl]methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]methanone has a molecular weight of 644.52 g/mol, XLogP of 3.45, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[4-[2-(diethylamino)ethyl]piperazin-1-yl]methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]methanone is sourced from PubChem (CID 58222193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).