[1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]-3-[[1-(dimethylamino)propan-2-ylamino]methyl]azetidin-3-yl]oxidanium

C23H30F3N4O2+ — CID 143442410

About [1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]-3-[[1-(dimethylamino)propan-2-ylamino]methyl]azetidin-3-yl]oxidanium

[1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]-3-[[1-(dimethylamino)propan-2-ylamino]methyl]azetidin-3-yl]oxidanium (PubChem CID 143442410) has the molecular formula C23H30F3N4O2+ and a molecular weight of 451.51 g/mol. Its IUPAC name is [1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]-3-[[1-(dimethylamino)propan-2-ylamino]methyl]azetidin-3-yl]oxidanium.

Molecular Properties

• Compound Name: [1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]-3-[[1-(dimethylamino)propan-2-ylamino]methyl]azetidin-3-yl]oxidanium
• PubChem CID: 143442410
• Molecular Formula: C23H30F3N4O2+
• Molecular Weight: 451.51 g/mol
• Exact Mass: 451.23
• IUPAC Name: [1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]-3-[[1-(dimethylamino)propan-2-ylamino]methyl]azetidin-3-yl]oxidanium
• SMILES: Cc1ccc(Nc2c(C(=O)N3CC([OH2+])(CNC(C)CN(C)C)C3)ccc(F)c2F)c(F)c1
• InChI: InChI=1S/C23H29F3N4O2/c1-14-5-8-19(18(25)9-14)28-21-16(6-7-17(24)20(21)26)22(31)30-12-23(32,13-30)11-27-15(2)10-29(3)4/h5-9,15,27-28,32H,10-13H2,1-4H3/p+1
• InChIKey: DFARJTHJPSRDDN-UHFFFAOYSA-O
• XLogP: 2.61
• TPSA: 70.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.51
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]-3-[[1-(dimethylamino)propan-2-ylamino]methyl]azetidin-3-yl]oxidanium?

The IUPAC name of [1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]-3-[[1-(dimethylamino)propan-2-ylamino]methyl]azetidin-3-yl]oxidanium (CID 143442410) is [1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]-3-[[1-(dimethylamino)propan-2-ylamino]methyl]azetidin-3-yl]oxidanium.

What is the SMILES notation for [1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]-3-[[1-(dimethylamino)propan-2-ylamino]methyl]azetidin-3-yl]oxidanium?

The canonical SMILES for [1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]-3-[[1-(dimethylamino)propan-2-ylamino]methyl]azetidin-3-yl]oxidanium is Cc1ccc(Nc2c(C(=O)N3CC([OH2+])(CNC(C)CN(C)C)C3)ccc(F)c2F)c(F)c1.

What is the InChIKey of [1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]-3-[[1-(dimethylamino)propan-2-ylamino]methyl]azetidin-3-yl]oxidanium?

The InChIKey is DFARJTHJPSRDDN-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H29F3N4O2/c1-14-5-8-19(18(25)9-14)28-21-16(6-7-17(24)20(21)26)22(31)30-12-23(32,13-30)11-27-15(2)10-29(3)4/h5-9,15,27-28,32H,10-13H2,1-4H3/p+1.

What are the key properties of [1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]-3-[[1-(dimethylamino)propan-2-ylamino]methyl]azetidin-3-yl]oxidanium?

[1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]-3-[[1-(dimethylamino)propan-2-ylamino]methyl]azetidin-3-yl]oxidanium has a molecular weight of 451.51 g/mol, XLogP of 2.61, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]-3-[[1-(dimethylamino)propan-2-ylamino]methyl]azetidin-3-yl]oxidanium is sourced from PubChem (CID 143442410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).