[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-[(dimethylamino)methyl]-3-hydroxyazetidin-1-yl]methanone;ethane

C22H28F3N3O2 — CID 143442411

About [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-[(dimethylamino)methyl]-3-hydroxyazetidin-1-yl]methanone;ethane

[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-[(dimethylamino)methyl]-3-hydroxyazetidin-1-yl]methanone;ethane (PubChem CID 143442411) has the molecular formula C22H28F3N3O2 and a molecular weight of 423.48 g/mol. Its IUPAC name is [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-[(dimethylamino)methyl]-3-hydroxyazetidin-1-yl]methanone;ethane.

Molecular Properties

• Compound Name: [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-[(dimethylamino)methyl]-3-hydroxyazetidin-1-yl]methanone;ethane
• PubChem CID: 143442411
• Molecular Formula: C22H28F3N3O2
• Molecular Weight: 423.48 g/mol
• Exact Mass: 423.21
• IUPAC Name: [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-[(dimethylamino)methyl]-3-hydroxyazetidin-1-yl]methanone;ethane
• SMILES: CC.Cc1ccc(Nc2c(C(=O)N3CC(O)(CN(C)C)C3)ccc(F)c2F)c(F)c1
• InChI: InChI=1S/C20H22F3N3O2.C2H6/c1-12-4-7-16(15(22)8-12)24-18-13(5-6-14(21)17(18)23)19(27)26-10-20(28,11-26)9-25(2)3;1-2/h4-8,24,28H,9-11H2,1-3H3;1-2H3
• InChIKey: PYAXCOGBIZWPRV-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 55.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.48
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-[(dimethylamino)methyl]-3-hydroxyazetidin-1-yl]methanone;ethane?

The IUPAC name of [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-[(dimethylamino)methyl]-3-hydroxyazetidin-1-yl]methanone;ethane (CID 143442411) is [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-[(dimethylamino)methyl]-3-hydroxyazetidin-1-yl]methanone;ethane.

What is the SMILES notation for [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-[(dimethylamino)methyl]-3-hydroxyazetidin-1-yl]methanone;ethane?

The canonical SMILES for [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-[(dimethylamino)methyl]-3-hydroxyazetidin-1-yl]methanone;ethane is CC.Cc1ccc(Nc2c(C(=O)N3CC(O)(CN(C)C)C3)ccc(F)c2F)c(F)c1.

What is the InChIKey of [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-[(dimethylamino)methyl]-3-hydroxyazetidin-1-yl]methanone;ethane?

The InChIKey is PYAXCOGBIZWPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O2.C2H6/c1-12-4-7-16(15(22)8-12)24-18-13(5-6-14(21)17(18)23)19(27)26-10-20(28,11-26)9-25(2)3;1-2/h4-8,24,28H,9-11H2,1-3H3;1-2H3.

What are the key properties of [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-[(dimethylamino)methyl]-3-hydroxyazetidin-1-yl]methanone;ethane?

[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-[(dimethylamino)methyl]-3-hydroxyazetidin-1-yl]methanone;ethane has a molecular weight of 423.48 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-[(dimethylamino)methyl]-3-hydroxyazetidin-1-yl]methanone;ethane is sourced from PubChem (CID 143442411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).