[2-methyl-1-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]propan-2-yl]carbamoyl 2,2,2-trifluoroacetate

C17H26F3N5O5S — CID 175108911

About [2-methyl-1-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]propan-2-yl]carbamoyl 2,2,2-trifluoroacetate

[2-methyl-1-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]propan-2-yl]carbamoyl 2,2,2-trifluoroacetate (PubChem CID 175108911) has the molecular formula C17H26F3N5O5S and a molecular weight of 469.49 g/mol. Its IUPAC name is [2-methyl-1-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]propan-2-yl]carbamoyl 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [2-methyl-1-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]propan-2-yl]carbamoyl 2,2,2-trifluoroacetate
• PubChem CID: 175108911
• Molecular Formula: C17H26F3N5O5S
• Molecular Weight: 469.49 g/mol
• Exact Mass: 469.16
• IUPAC Name: [2-methyl-1-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]propan-2-yl]carbamoyl 2,2,2-trifluoroacetate
• SMILES: CN1CCCC(N(c2cnn(C)c2)S(=O)(=O)CC(C)(C)NC(=O)OC(=O)C(F)(F)F)C1
• InChI: InChI=1S/C17H26F3N5O5S/c1-16(2,22-15(27)30-14(26)17(18,19)20)11-31(28,29)25(13-8-21-24(4)10-13)12-6-5-7-23(3)9-12/h8,10,12H,5-7,9,11H2,1-4H3,(H,22,27)
• InChIKey: KJQFXSGOOXAGKF-UHFFFAOYSA-N
• XLogP: 1.24
• TPSA: 113.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.49
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]propan-2-yl]carbamoyl 2,2,2-trifluoroacetate?

The IUPAC name of [2-methyl-1-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]propan-2-yl]carbamoyl 2,2,2-trifluoroacetate (CID 175108911) is [2-methyl-1-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]propan-2-yl]carbamoyl 2,2,2-trifluoroacetate.

What is the SMILES notation for [2-methyl-1-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]propan-2-yl]carbamoyl 2,2,2-trifluoroacetate?

The canonical SMILES for [2-methyl-1-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]propan-2-yl]carbamoyl 2,2,2-trifluoroacetate is CN1CCCC(N(c2cnn(C)c2)S(=O)(=O)CC(C)(C)NC(=O)OC(=O)C(F)(F)F)C1.

What is the InChIKey of [2-methyl-1-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]propan-2-yl]carbamoyl 2,2,2-trifluoroacetate?

The InChIKey is KJQFXSGOOXAGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F3N5O5S/c1-16(2,22-15(27)30-14(26)17(18,19)20)11-31(28,29)25(13-8-21-24(4)10-13)12-6-5-7-23(3)9-12/h8,10,12H,5-7,9,11H2,1-4H3,(H,22,27).

What are the key properties of [2-methyl-1-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]propan-2-yl]carbamoyl 2,2,2-trifluoroacetate?

[2-methyl-1-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]propan-2-yl]carbamoyl 2,2,2-trifluoroacetate has a molecular weight of 469.49 g/mol, XLogP of 1.24, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methyl-1-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]propan-2-yl]carbamoyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 175108911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).