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

C16H31F3IN5O2S — CID 109379043

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

N-ethyl-N'-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109379043) has the molecular formula C16H31F3IN5O2S and a molecular weight of 541.42 g/mol. Its IUPAC name is N-ethyl-N'-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-ethyl-N'-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 109379043
• Molecular Formula: C16H31F3IN5O2S
• Molecular Weight: 541.42 g/mol
• Exact Mass: 541.12
• IUPAC Name: N-ethyl-N'-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\C[C@H]1CCCN1S(C)(=O)=O)N1CCN(C(C)C(F)(F)F)CC1.I
• InChI: InChI=1S/C16H30F3N5O2S.HI/c1-4-20-15(21-12-14-6-5-7-24(14)27(3,25)26)23-10-8-22(9-11-23)13(2)16(17,18)19;/h13-14H,4-12H2,1-3H3,(H,20,21);1H/t13?,14-;/m1./s1
• InChIKey: SIWQYBMFOQREHY-BAGZVPGASA-N
• XLogP: 1.56
• TPSA: 68.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.42
LogP ≤ 5	1.56
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-ethyl-N'-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N-ethyl-N'-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109379043) is N-ethyl-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-ethyl-N'-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?

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

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

The InChIKey is SIWQYBMFOQREHY-BAGZVPGASA-N. The full InChI is InChI=1S/C16H30F3N5O2S.HI/c1-4-20-15(21-12-14-6-5-7-24(14)27(3,25)26)23-10-8-22(9-11-23)13(2)16(17,18)19;/h13-14H,4-12H2,1-3H3,(H,20,21);1H/t13?,14-;/m1./s1.

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

N-ethyl-N'-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 541.42 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N'-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109379043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).