[3-[(3-chloroanilino)methyl]azetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]methanone

C23H18ClF3IN3O — CID 138608495

About [3-[(3-chloroanilino)methyl]azetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]methanone

[3-[(3-chloroanilino)methyl]azetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]methanone (PubChem CID 138608495) has the molecular formula C23H18ClF3IN3O and a molecular weight of 571.77 g/mol. Its IUPAC name is [3-[(3-chloroanilino)methyl]azetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]methanone.

Molecular Properties

• Compound Name: [3-[(3-chloroanilino)methyl]azetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]methanone
• PubChem CID: 138608495
• Molecular Formula: C23H18ClF3IN3O
• Molecular Weight: 571.77 g/mol
• Exact Mass: 571.01
• IUPAC Name: [3-[(3-chloroanilino)methyl]azetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]methanone
• SMILES: O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(CNc2cccc(Cl)c2)C1
• InChI: InChI=1S/C23H18ClF3IN3O/c24-14-2-1-3-16(8-14)29-10-13-11-31(12-13)23(32)17-5-6-18(25)21(27)22(17)30-20-7-4-15(28)9-19(20)26/h1-9,13,29-30H,10-12H2
• InChIKey: MQOGRLJDIZHWLT-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 44.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.77
LogP ≤ 5	6.29
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-[(3-chloroanilino)methyl]azetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]methanone?

The IUPAC name of [3-[(3-chloroanilino)methyl]azetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]methanone (CID 138608495) is [3-[(3-chloroanilino)methyl]azetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]methanone.

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

The canonical SMILES for [3-[(3-chloroanilino)methyl]azetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]methanone is O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(CNc2cccc(Cl)c2)C1.

What is the InChIKey of [3-[(3-chloroanilino)methyl]azetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]methanone?

The InChIKey is MQOGRLJDIZHWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF3IN3O/c24-14-2-1-3-16(8-14)29-10-13-11-31(12-13)23(32)17-5-6-18(25)21(27)22(17)30-20-7-4-15(28)9-19(20)26/h1-9,13,29-30H,10-12H2.

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

[3-[(3-chloroanilino)methyl]azetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]methanone has a molecular weight of 571.77 g/mol, XLogP of 6.29, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(3-chloroanilino)methyl]azetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]methanone is sourced from PubChem (CID 138608495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).