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

C18H28F3IN6 — CID 109444292

IUPACN-ethyl-N'-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCNc1nccc(C(F)(F)F)n1)N1CC2CCCCC2C1.I
InChIInChI=1S/C18H27F3N6.HI/c1-2-22-17(27-11-13-5-3-4-6-14(13)12-27)25-10-9-24-16-23-8-7-15(26-16)18(19,20)21;/h7-8,13-14H,2-6,9-12H2,1H3,(H,22,25)(H,23,24,26);1H
InChIKeyMWFQROIGVYNURK-UHFFFAOYSA-N
MW512.36 g/mol
LogP3.61
Rot. Bonds5

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

N-ethyl-N'-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide (PubChem CID 109444292) has the molecular formula C18H28F3IN6 and a molecular weight of 512.36 g/mol. Its IUPAC name is N-ethyl-N'-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
PubChem CID109444292
Molecular FormulaC18H28F3IN6
Molecular Weight512.36 g/mol
Exact Mass512.14
IUPAC NameN-ethyl-N'-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCNc1nccc(C(F)(F)F)n1)N1CC2CCCCC2C1.I
InChIInChI=1S/C18H27F3N6.HI/c1-2-22-17(27-11-13-5-3-4-6-14(13)12-27)25-10-9-24-16-23-8-7-15(26-16)18(19,20)21;/h7-8,13-14H,2-6,9-12H2,1H3,(H,22,25)(H,23,24,26);1H
InChIKeyMWFQROIGVYNURK-UHFFFAOYSA-N
XLogP3.61
TPSA65.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.36
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide (CID 109444292) is N-ethyl-N'-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]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)pyrimidin-2-yl]amino]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide is CCN/C(=N\CCNc1nccc(C(F)(F)F)n1)N1CC2CCCCC2C1.I.
What is the InChIKey of N-ethyl-N'-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The InChIKey is MWFQROIGVYNURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3N6.HI/c1-2-22-17(27-11-13-5-3-4-6-14(13)12-27)25-10-9-24-16-23-8-7-15(26-16)18(19,20)21;/h7-8,13-14H,2-6,9-12H2,1H3,(H,22,25)(H,23,24,26);1H.
What are the key properties of N-ethyl-N'-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
N-ethyl-N'-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide has a molecular weight of 512.36 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide is sourced from PubChem (CID 109444292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).