[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[(3,3,3-trifluoropropylamino)methyl]azetidin-1-yl]methanone

C21H21F6N3O2 — CID 123844357

About [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[(3,3,3-trifluoropropylamino)methyl]azetidin-1-yl]methanone

[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[(3,3,3-trifluoropropylamino)methyl]azetidin-1-yl]methanone (PubChem CID 123844357) has the molecular formula C21H21F6N3O2 and a molecular weight of 461.41 g/mol. Its IUPAC name is [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[(3,3,3-trifluoropropylamino)methyl]azetidin-1-yl]methanone.

Molecular Properties

• Compound Name: [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[(3,3,3-trifluoropropylamino)methyl]azetidin-1-yl]methanone
• PubChem CID: 123844357
• Molecular Formula: C21H21F6N3O2
• Molecular Weight: 461.41 g/mol
• Exact Mass: 461.15
• IUPAC Name: [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[(3,3,3-trifluoropropylamino)methyl]azetidin-1-yl]methanone
• SMILES: Cc1ccc(Nc2c(C(=O)N3CC(O)(CNCCC(F)(F)F)C3)ccc(F)c2F)c(F)c1
• InChI: InChI=1S/C21H21F6N3O2/c1-12-2-5-16(15(23)8-12)29-18-13(3-4-14(22)17(18)24)19(31)30-10-20(32,11-30)9-28-7-6-21(25,26)27/h2-5,8,28-29,32H,6-7,9-11H2,1H3
• InChIKey: CRHJHJKWAGCQHS-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 64.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.41
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[(3,3,3-trifluoropropylamino)methyl]azetidin-1-yl]methanone (CID 123844357) is [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[(3,3,3-trifluoropropylamino)methyl]azetidin-1-yl]methanone.

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

The canonical SMILES for [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[(3,3,3-trifluoropropylamino)methyl]azetidin-1-yl]methanone is Cc1ccc(Nc2c(C(=O)N3CC(O)(CNCCC(F)(F)F)C3)ccc(F)c2F)c(F)c1.

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

The InChIKey is CRHJHJKWAGCQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F6N3O2/c1-12-2-5-16(15(23)8-12)29-18-13(3-4-14(22)17(18)24)19(31)30-10-20(32,11-30)9-28-7-6-21(25,26)27/h2-5,8,28-29,32H,6-7,9-11H2,1H3.

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

[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[(3,3,3-trifluoropropylamino)methyl]azetidin-1-yl]methanone has a molecular weight of 461.41 g/mol, XLogP of 3.88, 7 rotatable bonds, 3 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-hydroxy-3-[(3,3,3-trifluoropropylamino)methyl]azetidin-1-yl]methanone is sourced from PubChem (CID 123844357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).