[4-[4-(3,3-difluoropyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]-3-fluorophenyl] trifluoromethanesulfinate

C20H24F6N2O5S — CID 91053657

About [4-[4-(3,3-difluoropyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]-3-fluorophenyl] trifluoromethanesulfinate

[4-[4-(3,3-difluoropyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]-3-fluorophenyl] trifluoromethanesulfinate (PubChem CID 91053657) has the molecular formula C20H24F6N2O5S and a molecular weight of 518.48 g/mol. Its IUPAC name is [4-[4-(3,3-difluoropyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]-3-fluorophenyl] trifluoromethanesulfinate.

Molecular Properties

• Compound Name: [4-[4-(3,3-difluoropyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]-3-fluorophenyl] trifluoromethanesulfinate
• PubChem CID: 91053657
• Molecular Formula: C20H24F6N2O5S
• Molecular Weight: 518.48 g/mol
• Exact Mass: 518.13
• IUPAC Name: [4-[4-(3,3-difluoropyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]-3-fluorophenyl] trifluoromethanesulfinate
• SMILES: CC(c1ccc(OS(=O)C(F)(F)F)cc1F)C(NC(=O)OC(C)(C)C)C(=O)N1CCC(F)(F)C1
• InChI: InChI=1S/C20H24F6N2O5S/c1-11(13-6-5-12(9-14(13)21)33-34(31)20(24,25)26)15(27-17(30)32-18(2,3)4)16(29)28-8-7-19(22,23)10-28/h5-6,9,11,15H,7-8,10H2,1-4H3,(H,27,30)
• InChIKey: DBXNULXKLFODRB-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.48
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [4-[4-(3,3-difluoropyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]-3-fluorophenyl] trifluoromethanesulfinate?

The IUPAC name of [4-[4-(3,3-difluoropyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]-3-fluorophenyl] trifluoromethanesulfinate (CID 91053657) is [4-[4-(3,3-difluoropyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]-3-fluorophenyl] trifluoromethanesulfinate.

What is the SMILES notation for [4-[4-(3,3-difluoropyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]-3-fluorophenyl] trifluoromethanesulfinate?

The canonical SMILES for [4-[4-(3,3-difluoropyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]-3-fluorophenyl] trifluoromethanesulfinate is CC(c1ccc(OS(=O)C(F)(F)F)cc1F)C(NC(=O)OC(C)(C)C)C(=O)N1CCC(F)(F)C1.

What is the InChIKey of [4-[4-(3,3-difluoropyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]-3-fluorophenyl] trifluoromethanesulfinate?

The InChIKey is DBXNULXKLFODRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F6N2O5S/c1-11(13-6-5-12(9-14(13)21)33-34(31)20(24,25)26)15(27-17(30)32-18(2,3)4)16(29)28-8-7-19(22,23)10-28/h5-6,9,11,15H,7-8,10H2,1-4H3,(H,27,30).

What are the key properties of [4-[4-(3,3-difluoropyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]-3-fluorophenyl] trifluoromethanesulfinate?

[4-[4-(3,3-difluoropyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]-3-fluorophenyl] trifluoromethanesulfinate has a molecular weight of 518.48 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-(3,3-difluoropyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]-3-fluorophenyl] trifluoromethanesulfinate is sourced from PubChem (CID 91053657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).