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

C21H27F3IN5O2 — CID 111291140

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

4-(3-methoxyphenyl)-N'-methyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111291140) has the molecular formula C21H27F3IN5O2 and a molecular weight of 565.38 g/mol. Its IUPAC name is 4-(3-methoxyphenyl)-N'-methyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: 4-(3-methoxyphenyl)-N'-methyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 111291140
• Molecular Formula: C21H27F3IN5O2
• Molecular Weight: 565.38 g/mol
• Exact Mass: 565.12
• IUPAC Name: 4-(3-methoxyphenyl)-N'-methyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(\NCc1cccnc1OCC(F)(F)F)N1CCN(c2cccc(OC)c2)CC1.I
• InChI: InChI=1S/C21H26F3N5O2.HI/c1-25-20(27-14-16-5-4-8-26-19(16)31-15-21(22,23)24)29-11-9-28(10-12-29)17-6-3-7-18(13-17)30-2;/h3-8,13H,9-12,14-15H2,1-2H3,(H,25,27);1H
• InChIKey: ZOHFXWAPCGDXSG-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 62.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.38
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 4-(3-methoxyphenyl)-N'-methyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of 4-(3-methoxyphenyl)-N'-methyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide (CID 111291140) is 4-(3-methoxyphenyl)-N'-methyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide.

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

The canonical SMILES for 4-(3-methoxyphenyl)-N'-methyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCc1cccnc1OCC(F)(F)F)N1CCN(c2cccc(OC)c2)CC1.I.

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

The InChIKey is ZOHFXWAPCGDXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N5O2.HI/c1-25-20(27-14-16-5-4-8-26-19(16)31-15-21(22,23)24)29-11-9-28(10-12-29)17-6-3-7-18(13-17)30-2;/h3-8,13H,9-12,14-15H2,1-2H3,(H,25,27);1H.

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

4-(3-methoxyphenyl)-N'-methyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 565.38 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-methoxyphenyl)-N'-methyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111291140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).