2-fluoro-6-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-N-[3-(methylsulfonimidoyl)phenyl]-3-(trifluoromethyl)benzamide

C21H16F5N3O3S — CID 171072150

About 2-fluoro-6-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-N-[3-(methylsulfonimidoyl)phenyl]-3-(trifluoromethyl)benzamide

2-fluoro-6-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-N-[3-(methylsulfonimidoyl)phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 171072150) has the molecular formula C21H16F5N3O3S and a molecular weight of 485.43 g/mol. Its IUPAC name is 2-fluoro-6-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-N-[3-(methylsulfonimidoyl)phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 2-fluoro-6-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-N-[3-(methylsulfonimidoyl)phenyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 171072150
• Molecular Formula: C21H16F5N3O3S
• Molecular Weight: 485.43 g/mol
• Exact Mass: 485.08
• IUPAC Name: 2-fluoro-6-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-N-[3-(methylsulfonimidoyl)phenyl]-3-(trifluoromethyl)benzamide
• SMILES: [H]N=[S@](C)(=O)c1cccc(NC(=O)c2c(Oc3ccc(F)nc3C)ccc(C(F)(F)F)c2F)c1
• InChI: InChI=1S/C21H16F5N3O3S/c1-11-15(8-9-17(22)28-11)32-16-7-6-14(21(24,25)26)19(23)18(16)20(30)29-12-4-3-5-13(10-12)33(2,27)31/h3-10,27H,1-2H3,(H,29,30)/t33-/m1/s1
• InChIKey: BIBBNLVIERMICL-MGBGTMOVSA-N
• XLogP: 5.77
• TPSA: 92.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.43
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-N-[3-(methylsulfonimidoyl)phenyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of 2-fluoro-6-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-N-[3-(methylsulfonimidoyl)phenyl]-3-(trifluoromethyl)benzamide (CID 171072150) is 2-fluoro-6-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-N-[3-(methylsulfonimidoyl)phenyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for 2-fluoro-6-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-N-[3-(methylsulfonimidoyl)phenyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for 2-fluoro-6-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-N-[3-(methylsulfonimidoyl)phenyl]-3-(trifluoromethyl)benzamide is [H]N=[S@](C)(=O)c1cccc(NC(=O)c2c(Oc3ccc(F)nc3C)ccc(C(F)(F)F)c2F)c1.

What is the InChIKey of 2-fluoro-6-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-N-[3-(methylsulfonimidoyl)phenyl]-3-(trifluoromethyl)benzamide?

The InChIKey is BIBBNLVIERMICL-MGBGTMOVSA-N. The full InChI is InChI=1S/C21H16F5N3O3S/c1-11-15(8-9-17(22)28-11)32-16-7-6-14(21(24,25)26)19(23)18(16)20(30)29-12-4-3-5-13(10-12)33(2,27)31/h3-10,27H,1-2H3,(H,29,30)/t33-/m1/s1.

What are the key properties of 2-fluoro-6-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-N-[3-(methylsulfonimidoyl)phenyl]-3-(trifluoromethyl)benzamide?

2-fluoro-6-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-N-[3-(methylsulfonimidoyl)phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 485.43 g/mol, XLogP of 5.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-6-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-N-[3-(methylsulfonimidoyl)phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 171072150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).