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

C19H24F3IN6O — CID 111220816

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

N'-methyl-4-pyridin-2-yl-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111220816) has the molecular formula C19H24F3IN6O and a molecular weight of 536.34 g/mol. Its IUPAC name is N'-methyl-4-pyridin-2-yl-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-methyl-4-pyridin-2-yl-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 111220816
• Molecular Formula: C19H24F3IN6O
• Molecular Weight: 536.34 g/mol
• Exact Mass: 536.10
• IUPAC Name: N'-methyl-4-pyridin-2-yl-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(\NCc1ccc(OCC(F)(F)F)nc1)N1CCN(c2ccccn2)CC1.I
• InChI: InChI=1S/C19H23F3N6O.HI/c1-23-18(28-10-8-27(9-11-28)16-4-2-3-7-24-16)26-13-15-5-6-17(25-12-15)29-14-19(20,21)22;/h2-7,12H,8-11,13-14H2,1H3,(H,23,26);1H
• InChIKey: CMRCUSFDRQVABT-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 65.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.34
LogP ≤ 5	2.93
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 N'-methyl-4-pyridin-2-yl-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-methyl-4-pyridin-2-yl-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide (CID 111220816) is N'-methyl-4-pyridin-2-yl-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide.

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

The canonical SMILES for N'-methyl-4-pyridin-2-yl-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCc1ccc(OCC(F)(F)F)nc1)N1CCN(c2ccccn2)CC1.I.

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

The InChIKey is CMRCUSFDRQVABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N6O.HI/c1-23-18(28-10-8-27(9-11-28)16-4-2-3-7-24-16)26-13-15-5-6-17(25-12-15)29-14-19(20,21)22;/h2-7,12H,8-11,13-14H2,1H3,(H,23,26);1H.

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

N'-methyl-4-pyridin-2-yl-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 536.34 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-methyl-4-pyridin-2-yl-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111220816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).