N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

C16H31F3IN5O2S — CID 109379313

About N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109379313) has the molecular formula C16H31F3IN5O2S and a molecular weight of 541.42 g/mol. Its IUPAC name is N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 109379313
• Molecular Formula: C16H31F3IN5O2S
• Molecular Weight: 541.42 g/mol
• Exact Mass: 541.12
• IUPAC Name: N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(\NCC1CCN(S(C)(=O)=O)CC1)N1CCN(C(C)C(F)(F)F)CC1.I
• InChI: InChI=1S/C16H30F3N5O2S.HI/c1-13(16(17,18)19)22-8-10-23(11-9-22)15(20-2)21-12-14-4-6-24(7-5-14)27(3,25)26;/h13-14H,4-12H2,1-3H3,(H,20,21);1H
• InChIKey: APWJXLCUZSXQCL-UHFFFAOYSA-N
• XLogP: 1.42
• TPSA: 68.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.42
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109379313) is N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCC1CCN(S(C)(=O)=O)CC1)N1CCN(C(C)C(F)(F)F)CC1.I.

What is the InChIKey of N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?

The InChIKey is APWJXLCUZSXQCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30F3N5O2S.HI/c1-13(16(17,18)19)22-8-10-23(11-9-22)15(20-2)21-12-14-4-6-24(7-5-14)27(3,25)26;/h13-14H,4-12H2,1-3H3,(H,20,21);1H.

What are the key properties of N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?

N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 541.42 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109379313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).