N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

C22H35F3IN5O — CID 109377028

About N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109377028) has the molecular formula C22H35F3IN5O and a molecular weight of 569.45 g/mol. Its IUPAC name is N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 109377028
• Molecular Formula: C22H35F3IN5O
• Molecular Weight: 569.45 g/mol
• Exact Mass: 569.18
• IUPAC Name: N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(\NCc1ccc(CN2CCC(O)CC2)cc1)N1CCN(C(C)C(F)(F)F)CC1.I
• InChI: InChI=1S/C22H34F3N5O.HI/c1-17(22(23,24)25)29-11-13-30(14-12-29)21(26-2)27-15-18-3-5-19(6-4-18)16-28-9-7-20(31)8-10-28;/h3-6,17,20,31H,7-16H2,1-2H3,(H,26,27);1H
• InChIKey: FAIGQYRXFMXSND-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 54.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.45
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	2
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-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109377028) is N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

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

The canonical SMILES for N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCc1ccc(CN2CCC(O)CC2)cc1)N1CCN(C(C)C(F)(F)F)CC1.I.

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

The InChIKey is FAIGQYRXFMXSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34F3N5O.HI/c1-17(22(23,24)25)29-11-13-30(14-12-29)21(26-2)27-15-18-3-5-19(6-4-18)16-28-9-7-20(31)8-10-28;/h3-6,17,20,31H,7-16H2,1-2H3,(H,26,27);1H.

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

N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 569.45 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109377028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).