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

C20H24F6N2O6S — CID 87168480

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

[4-[4-(3,3-difluoropyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]-3-fluorophenyl] trifluoromethanesulfonate (PubChem CID 87168480) has the molecular formula C20H24F6N2O6S and a molecular weight of 534.48 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] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [4-[4-(3,3-difluoropyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]-3-fluorophenyl] trifluoromethanesulfonate
• PubChem CID: 87168480
• Molecular Formula: C20H24F6N2O6S
• Molecular Weight: 534.48 g/mol
• Exact Mass: 534.13
• IUPAC Name: [4-[4-(3,3-difluoropyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]-3-fluorophenyl] trifluoromethanesulfonate
• SMILES: CC(c1ccc(OS(=O)(=O)C(F)(F)F)cc1F)C(NC(=O)OC(C)(C)C)C(=O)N1CCC(F)(F)C1
• InChI: InChI=1S/C20H24F6N2O6S/c1-11(13-6-5-12(9-14(13)21)34-35(31,32)20(24,25)26)15(27-17(30)33-18(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: BXMQTQXPWHEUSE-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.48
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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] trifluoromethanesulfonate?

The IUPAC name of [4-[4-(3,3-difluoropyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]-3-fluorophenyl] trifluoromethanesulfonate (CID 87168480) is [4-[4-(3,3-difluoropyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]-3-fluorophenyl] trifluoromethanesulfonate.

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] trifluoromethanesulfonate?

The canonical SMILES for [4-[4-(3,3-difluoropyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]-3-fluorophenyl] trifluoromethanesulfonate is CC(c1ccc(OS(=O)(=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] trifluoromethanesulfonate?

The InChIKey is BXMQTQXPWHEUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F6N2O6S/c1-11(13-6-5-12(9-14(13)21)34-35(31,32)20(24,25)26)15(27-17(30)33-18(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] trifluoromethanesulfonate?

[4-[4-(3,3-difluoropyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]-3-fluorophenyl] trifluoromethanesulfonate has a molecular weight of 534.48 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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] trifluoromethanesulfonate is sourced from PubChem (CID 87168480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).