N'-methyl-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

C17H24F6IN5O — CID 109378308

About N'-methyl-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

N'-methyl-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109378308) has the molecular formula C17H24F6IN5O and a molecular weight of 555.31 g/mol. Its IUPAC name is N'-methyl-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-methyl-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 109378308
• Molecular Formula: C17H24F6IN5O
• Molecular Weight: 555.31 g/mol
• Exact Mass: 555.09
• IUPAC Name: N'-methyl-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(\NCc1ccc(OCC(F)(F)F)nc1)N1CCN(C(C)C(F)(F)F)CC1.I
• InChI: InChI=1S/C17H23F6N5O.HI/c1-12(17(21,22)23)27-5-7-28(8-6-27)15(24-2)26-10-13-3-4-14(25-9-13)29-11-16(18,19)20;/h3-4,9,12H,5-8,10-11H2,1-2H3,(H,24,26);1H
• InChIKey: NZISSCLTMBXNNL-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 52.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.31
LogP ≤ 5	3.28
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-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-methyl-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109378308) is N'-methyl-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N'-methyl-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N'-methyl-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCc1ccc(OCC(F)(F)F)nc1)N1CCN(C(C)C(F)(F)F)CC1.I.

What is the InChIKey of N'-methyl-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?

The InChIKey is NZISSCLTMBXNNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F6N5O.HI/c1-12(17(21,22)23)27-5-7-28(8-6-27)15(24-2)26-10-13-3-4-14(25-9-13)29-11-16(18,19)20;/h3-4,9,12H,5-8,10-11H2,1-2H3,(H,24,26);1H.

What are the key properties of N'-methyl-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?

N'-methyl-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 555.31 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N'-methyl-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109378308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).