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

C15H29F3IN5O2S — CID 109377440

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

N'-methyl-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109377440) has the molecular formula C15H29F3IN5O2S and a molecular weight of 527.40 g/mol. Its IUPAC name is N'-methyl-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-methyl-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 109377440
• Molecular Formula: C15H29F3IN5O2S
• Molecular Weight: 527.40 g/mol
• Exact Mass: 527.10
• IUPAC Name: N'-methyl-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(\NC[C@H]1CCCN1S(C)(=O)=O)N1CCN(C(C)C(F)(F)F)CC1.I
• InChI: InChI=1S/C15H28F3N5O2S.HI/c1-12(15(16,17)18)21-7-9-22(10-8-21)14(19-2)20-11-13-5-4-6-23(13)26(3,24)25;/h12-13H,4-11H2,1-3H3,(H,19,20);1H/t12?,13-;/m1./s1
• InChIKey: WSHHBPHACMHPAJ-MGWDBEAMSA-N
• XLogP: 1.17
• TPSA: 68.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.40
LogP ≤ 5	1.17
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-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-methyl-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109377440) is N'-methyl-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

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

The canonical SMILES for N'-methyl-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is C/N=C(\NC[C@H]1CCCN1S(C)(=O)=O)N1CCN(C(C)C(F)(F)F)CC1.I.

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

The InChIKey is WSHHBPHACMHPAJ-MGWDBEAMSA-N. The full InChI is InChI=1S/C15H28F3N5O2S.HI/c1-12(15(16,17)18)21-7-9-22(10-8-21)14(19-2)20-11-13-5-4-6-23(13)26(3,24)25;/h12-13H,4-11H2,1-3H3,(H,19,20);1H/t12?,13-;/m1./s1.

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

N'-methyl-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 527.40 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N'-methyl-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109377440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).