N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

C18H23ClF3IN6O — CID 109378565

About N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109378565) has the molecular formula C18H23ClF3IN6O and a molecular weight of 558.77 g/mol. Its IUPAC name is N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 109378565
• Molecular Formula: C18H23ClF3IN6O
• Molecular Weight: 558.77 g/mol
• Exact Mass: 558.06
• IUPAC Name: N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(\NCc1nc(-c2ccc(Cl)cc2)no1)N1CCN(C(C)C(F)(F)F)CC1.I
• InChI: InChI=1S/C18H22ClF3N6O.HI/c1-12(18(20,21)22)27-7-9-28(10-8-27)17(23-2)24-11-15-25-16(26-29-15)13-3-5-14(19)6-4-13;/h3-6,12H,7-11H2,1-2H3,(H,23,24);1H
• InChIKey: OLTVDCOBLWCYKU-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 69.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.77
LogP ≤ 5	3.65
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-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109378565) is N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCc1nc(-c2ccc(Cl)cc2)no1)N1CCN(C(C)C(F)(F)F)CC1.I.

What is the InChIKey of N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?

The InChIKey is OLTVDCOBLWCYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClF3N6O.HI/c1-12(18(20,21)22)27-7-9-28(10-8-27)17(23-2)24-11-15-25-16(26-29-15)13-3-5-14(19)6-4-13;/h3-6,12H,7-11H2,1-2H3,(H,23,24);1H.

What are the key properties of N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?

N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 558.77 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109378565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).