N'-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide

C18H23F3IN5O2S — CID 111082576

About N'-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide

N'-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111082576) has the molecular formula C18H23F3IN5O2S and a molecular weight of 557.38 g/mol. Its IUPAC name is N'-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 111082576
• Molecular Formula: C18H23F3IN5O2S
• Molecular Weight: 557.38 g/mol
• Exact Mass: 557.06
• IUPAC Name: N'-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
• SMILES: I.N/C(=N\CC(O)COc1cccc(C(F)(F)F)c1)N1CCN(c2nccs2)CC1
• InChI: InChI=1S/C18H22F3N5O2S.HI/c19-18(20,21)13-2-1-3-15(10-13)28-12-14(27)11-24-16(22)25-5-7-26(8-6-25)17-23-4-9-29-17;/h1-4,9-10,14,27H,5-8,11-12H2,(H2,22,24);1H
• InChIKey: ROKXYVUCVIVBOJ-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 87.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.38
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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'-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 111082576) is N'-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N'-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N'-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide is I.N/C(=N\CC(O)COc1cccc(C(F)(F)F)c1)N1CCN(c2nccs2)CC1.

What is the InChIKey of N'-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?

The InChIKey is ROKXYVUCVIVBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N5O2S.HI/c19-18(20,21)13-2-1-3-15(10-13)28-12-14(27)11-24-16(22)25-5-7-26(8-6-25)17-23-4-9-29-17;/h1-4,9-10,14,27H,5-8,11-12H2,(H2,22,24);1H.

What are the key properties of N'-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?

N'-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 557.38 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111082576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).