1-[2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one

C22H23F6N3O3S — CID 177365847

About 1-[2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one

1-[2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one (PubChem CID 177365847) has the molecular formula C22H23F6N3O3S and a molecular weight of 523.50 g/mol. Its IUPAC name is 1-[2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one.

Molecular Properties

• Compound Name: 1-[2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one
• PubChem CID: 177365847
• Molecular Formula: C22H23F6N3O3S
• Molecular Weight: 523.50 g/mol
• Exact Mass: 523.14
• IUPAC Name: 1-[2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one
• SMILES: [H]N=S(=O)(NC1CCN(C(=O)C(C)(C)O)C1Cc1cccc(-c2cc(F)cc(F)c2)c1F)C(F)(F)F
• InChI: InChI=1S/C22H23F6N3O3S/c1-21(2,33)20(32)31-7-6-17(30-35(29,34)22(26,27)28)18(31)10-12-4-3-5-16(19(12)25)13-8-14(23)11-15(24)9-13/h3-5,8-9,11,17-18,33H,6-7,10H2,1-2H3,(H2,29,30,34)
• InChIKey: SBRSYFCHMUZVND-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 93.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.50
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one?

The IUPAC name of 1-[2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one (CID 177365847) is 1-[2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one.

What is the SMILES notation for 1-[2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one?

The canonical SMILES for 1-[2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one is [H]N=S(=O)(NC1CCN(C(=O)C(C)(C)O)C1Cc1cccc(-c2cc(F)cc(F)c2)c1F)C(F)(F)F.

What is the InChIKey of 1-[2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one?

The InChIKey is SBRSYFCHMUZVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F6N3O3S/c1-21(2,33)20(32)31-7-6-17(30-35(29,34)22(26,27)28)18(31)10-12-4-3-5-16(19(12)25)13-8-14(23)11-15(24)9-13/h3-5,8-9,11,17-18,33H,6-7,10H2,1-2H3,(H2,29,30,34).

What are the key properties of 1-[2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one?

1-[2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one has a molecular weight of 523.50 g/mol, XLogP of 4.12, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one is sourced from PubChem (CID 177365847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).