3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N-[2-(furan-2-yl)ethyl]-N'-(thiophen-2-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide

C21H30F3IN4OS — CID 110056569

IUPAC3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N-[2-(furan-2-yl)ethyl]-N'-(thiophen-2-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN(CC1CCN(/C(=N/Cc2cccs2)NCCc2ccco2)C1)CC(F)(F)F.I
InChIInChI=1S/C21H29F3N4OS.HI/c1-2-27(16-21(22,23)24)14-17-8-10-28(15-17)20(26-13-19-6-4-12-30-19)25-9-7-18-5-3-11-29-18;/h3-6,11-12,17H,2,7-10,13-16H2,1H3,(H,25,26);1H
InChIKeyCMIRSBDBSYVVBZ-UHFFFAOYSA-N
MW570.46 g/mol
LogP4.85
Rot. Bonds9

About 3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N-[2-(furan-2-yl)ethyl]-N'-(thiophen-2-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide

3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N-[2-(furan-2-yl)ethyl]-N'-(thiophen-2-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 110056569) has the molecular formula C21H30F3IN4OS and a molecular weight of 570.46 g/mol. Its IUPAC name is 3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N-[2-(furan-2-yl)ethyl]-N'-(thiophen-2-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N-[2-(furan-2-yl)ethyl]-N'-(thiophen-2-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID110056569
Molecular FormulaC21H30F3IN4OS
Molecular Weight570.46 g/mol
Exact Mass570.11
IUPAC Name3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N-[2-(furan-2-yl)ethyl]-N'-(thiophen-2-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN(CC1CCN(/C(=N/Cc2cccs2)NCCc2ccco2)C1)CC(F)(F)F.I
InChIInChI=1S/C21H29F3N4OS.HI/c1-2-27(16-21(22,23)24)14-17-8-10-28(15-17)20(26-13-19-6-4-12-30-19)25-9-7-18-5-3-11-29-18;/h3-6,11-12,17H,2,7-10,13-16H2,1H3,(H,25,26);1H
InChIKeyCMIRSBDBSYVVBZ-UHFFFAOYSA-N
XLogP4.85
TPSA44.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.46
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N-[2-(furan-2-yl)ethyl]-N'-(thiophen-2-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of 3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N-[2-(furan-2-yl)ethyl]-N'-(thiophen-2-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide (CID 110056569) is 3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N-[2-(furan-2-yl)ethyl]-N'-(thiophen-2-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N-[2-(furan-2-yl)ethyl]-N'-(thiophen-2-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for 3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N-[2-(furan-2-yl)ethyl]-N'-(thiophen-2-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide is CCN(CC1CCN(/C(=N/Cc2cccs2)NCCc2ccco2)C1)CC(F)(F)F.I.
What is the InChIKey of 3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N-[2-(furan-2-yl)ethyl]-N'-(thiophen-2-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is CMIRSBDBSYVVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3N4OS.HI/c1-2-27(16-21(22,23)24)14-17-8-10-28(15-17)20(26-13-19-6-4-12-30-19)25-9-7-18-5-3-11-29-18;/h3-6,11-12,17H,2,7-10,13-16H2,1H3,(H,25,26);1H.
What are the key properties of 3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N-[2-(furan-2-yl)ethyl]-N'-(thiophen-2-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?
3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N-[2-(furan-2-yl)ethyl]-N'-(thiophen-2-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 570.46 g/mol, XLogP of 4.85, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N-[2-(furan-2-yl)ethyl]-N'-(thiophen-2-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 110056569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).