N-ethyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide

C18H30F3IN4O — CID 119144873

About N-ethyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide

N-ethyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide (PubChem CID 119144873) has the molecular formula C18H30F3IN4O and a molecular weight of 502.36 g/mol. Its IUPAC name is N-ethyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-ethyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
• PubChem CID: 119144873
• Molecular Formula: C18H30F3IN4O
• Molecular Weight: 502.36 g/mol
• Exact Mass: 502.14
• IUPAC Name: N-ethyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\CC1CCN(CC(F)(F)F)C1)N1CC2C3CCC(O3)C2C1.I
• InChI: InChI=1S/C18H29F3N4O.HI/c1-2-22-17(23-7-12-5-6-24(8-12)11-18(19,20)21)25-9-13-14(10-25)16-4-3-15(13)26-16;/h12-16H,2-11H2,1H3,(H,22,23);1H
• InChIKey: NSLPVDYXRLSWCO-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 40.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.36
LogP ≤ 5	2.56
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'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide?

The IUPAC name of N-ethyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide (CID 119144873) is N-ethyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide.

What is the SMILES notation for N-ethyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide?

The canonical SMILES for N-ethyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide is CCN/C(=N\CC1CCN(CC(F)(F)F)C1)N1CC2C3CCC(O3)C2C1.I.

What is the InChIKey of N-ethyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide?

The InChIKey is NSLPVDYXRLSWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29F3N4O.HI/c1-2-22-17(23-7-12-5-6-24(8-12)11-18(19,20)21)25-9-13-14(10-25)16-4-3-15(13)26-16;/h12-16H,2-11H2,1H3,(H,22,23);1H.

What are the key properties of N-ethyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide?

N-ethyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide has a molecular weight of 502.36 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide is sourced from PubChem (CID 119144873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).