1-(2-pyridin-2-ylethyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide

C15H23F3IN5O2S — CID 111559727

About 1-(2-pyridin-2-ylethyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide

1-(2-pyridin-2-ylethyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide (PubChem CID 111559727) has the molecular formula C15H23F3IN5O2S and a molecular weight of 521.35 g/mol. Its IUPAC name is 1-(2-pyridin-2-ylethyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(2-pyridin-2-ylethyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
• PubChem CID: 111559727
• Molecular Formula: C15H23F3IN5O2S
• Molecular Weight: 521.35 g/mol
• Exact Mass: 521.06
• IUPAC Name: 1-(2-pyridin-2-ylethyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
• SMILES: I.N/C(=N\CC1CCN(S(=O)(=O)C(F)(F)F)CC1)NCCc1ccccn1
• InChI: InChI=1S/C15H22F3N5O2S.HI/c16-15(17,18)26(24,25)23-9-5-12(6-10-23)11-22-14(19)21-8-4-13-3-1-2-7-20-13;/h1-3,7,12H,4-6,8-11H2,(H3,19,21,22);1H
• InChIKey: UKCSNBIOZCWFCE-UHFFFAOYSA-N
• XLogP: 1.71
• TPSA: 100.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.35
LogP ≤ 5	1.71
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 1-(2-pyridin-2-ylethyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-(2-pyridin-2-ylethyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide (CID 111559727) is 1-(2-pyridin-2-ylethyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(2-pyridin-2-ylethyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-(2-pyridin-2-ylethyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide is I.N/C(=N\CC1CCN(S(=O)(=O)C(F)(F)F)CC1)NCCc1ccccn1.

What is the InChIKey of 1-(2-pyridin-2-ylethyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide?

The InChIKey is UKCSNBIOZCWFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N5O2S.HI/c16-15(17,18)26(24,25)23-9-5-12(6-10-23)11-22-14(19)21-8-4-13-3-1-2-7-20-13;/h1-3,7,12H,4-6,8-11H2,(H3,19,21,22);1H.

What are the key properties of 1-(2-pyridin-2-ylethyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide?

1-(2-pyridin-2-ylethyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide has a molecular weight of 521.35 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-pyridin-2-ylethyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111559727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).