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

C21H36F3IN6O — CID 109378917

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

N-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109378917) has the molecular formula C21H36F3IN6O and a molecular weight of 572.46 g/mol. Its IUPAC name is N-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 109378917
• Molecular Formula: C21H36F3IN6O
• Molecular Weight: 572.46 g/mol
• Exact Mass: 572.19
• IUPAC Name: N-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(\NCC1CCN(Cc2nc(C)c(C)o2)CC1)N1CCN(C(C)C(F)(F)F)CC1.I
• InChI: InChI=1S/C21H35F3N6O.HI/c1-15-16(2)31-19(27-15)14-28-7-5-18(6-8-28)13-26-20(25-4)30-11-9-29(10-12-30)17(3)21(22,23)24;/h17-18H,5-14H2,1-4H3,(H,25,26);1H
• InChIKey: HRISWFZLPOYLMZ-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 60.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.46
LogP ≤ 5	3.27
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-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109378917) is N-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

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

The canonical SMILES for N-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCC1CCN(Cc2nc(C)c(C)o2)CC1)N1CCN(C(C)C(F)(F)F)CC1.I.

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

The InChIKey is HRISWFZLPOYLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35F3N6O.HI/c1-15-16(2)31-19(27-15)14-28-7-5-18(6-8-28)13-26-20(25-4)30-11-9-29(10-12-30)17(3)21(22,23)24;/h17-18H,5-14H2,1-4H3,(H,25,26);1H.

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

N-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 572.46 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109378917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).