N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide

C17H26F3IN4S — CID 109442232

About N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide

N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide (PubChem CID 109442232) has the molecular formula C17H26F3IN4S and a molecular weight of 502.39 g/mol. Its IUPAC name is N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
• PubChem CID: 109442232
• Molecular Formula: C17H26F3IN4S
• Molecular Weight: 502.39 g/mol
• Exact Mass: 502.09
• IUPAC Name: N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\CCc1nc(C(F)(F)F)cs1)N1CC2CCCCC2C1.I
• InChI: InChI=1S/C17H25F3N4S.HI/c1-2-21-16(24-9-12-5-3-4-6-13(12)10-24)22-8-7-15-23-14(11-25-15)17(18,19)20;/h11-13H,2-10H2,1H3,(H,21,22);1H
• InChIKey: YSJFFEMNEGWBRV-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 40.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.39
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?

The IUPAC name of N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide (CID 109442232) is N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide.

What is the SMILES notation for N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?

The canonical SMILES for N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide is CCN/C(=N\CCc1nc(C(F)(F)F)cs1)N1CC2CCCCC2C1.I.

What is the InChIKey of N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?

The InChIKey is YSJFFEMNEGWBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3N4S.HI/c1-2-21-16(24-9-12-5-3-4-6-13(12)10-24)22-8-7-15-23-14(11-25-15)17(18,19)20;/h11-13H,2-10H2,1H3,(H,21,22);1H.

What are the key properties of N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?

N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide has a molecular weight of 502.39 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide is sourced from PubChem (CID 109442232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).