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

C21H29F3N4OS — CID 110056570

IUPAC3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N-[2-(furan-2-yl)ethyl]-N'-(thiophen-2-ylmethyl)pyrrolidine-1-carboximidamide
SMILESCCN(CC1CCN(/C(=N/Cc2cccs2)NCCc2ccco2)C1)CC(F)(F)F
InChIInChI=1S/C21H29F3N4OS/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)
InChIKeyLDICUVQTGIWQNB-UHFFFAOYSA-N
MW442.55 g/mol
LogP4.24
Rot. Bonds9

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

3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N-[2-(furan-2-yl)ethyl]-N'-(thiophen-2-ylmethyl)pyrrolidine-1-carboximidamide (PubChem CID 110056570) has the molecular formula C21H29F3N4OS and a molecular weight of 442.55 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.

Molecular Properties

Compound Name3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N-[2-(furan-2-yl)ethyl]-N'-(thiophen-2-ylmethyl)pyrrolidine-1-carboximidamide
PubChem CID110056570
Molecular FormulaC21H29F3N4OS
Molecular Weight442.55 g/mol
Exact Mass442.20
IUPAC Name3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N-[2-(furan-2-yl)ethyl]-N'-(thiophen-2-ylmethyl)pyrrolidine-1-carboximidamide
SMILESCCN(CC1CCN(/C(=N/Cc2cccs2)NCCc2ccco2)C1)CC(F)(F)F
InChIInChI=1S/C21H29F3N4OS/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)
InChIKeyLDICUVQTGIWQNB-UHFFFAOYSA-N
XLogP4.24
TPSA44.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 54.24
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'}

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Related Compounds

3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N-[2-(furan-2-yl)ethyl]-N'-(oxolan-3-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 110056547
2-[[[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110042372
N-[2-(furan-2-yl)ethyl]-3-(pyrrolidin-1-ylmethyl)-N'-(thiophen-2-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 110056217
N-[2-(furan-2-yl)ethyl]-3-(2-methoxyethoxymethyl)-N'-(thiophen-2-ylmethyl)pyrrolidine-1-carboximidamide
CID 111747916
N-[2-(furan-2-yl)ethyl]-3-(1-hydroxyethyl)-N'-(thiophen-2-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 110061541
N-[2-(furan-2-yl)ethyl]-3-pyrrolidin-1-yl-N'-(thiophen-2-ylmethyl)pyrrolidine-1-carboximidamide
CID 110055448
N-[2-(furan-2-yl)ethyl]-2-(oxolan-2-yl)-N'-(thiophen-2-ylmethyl)morpholine-4-carboximidamide;hydroiodide
CID 110059075
N-[2-(furan-2-yl)ethyl]-4-(oxolan-2-ylmethoxy)-N'-(thiophen-2-ylmethyl)piperidine-1-carboximidamide
CID 110057366
2-[1-[N-[2-(furan-2-yl)ethyl]-N'-(2-thiophen-2-ylethyl)carbamimidoyl]piperidin-3-yl]acetamide
CID 110058164
N-[2-(furan-2-yl)ethyl]-N'-(2-methylpropyl)-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide
CID 110056202
N-[2-(furan-2-yl)ethyl]-N'-(2-thiophen-2-ylethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-6-carboximidamide
CID 110060472
tert-butyl 3-[[N-[2-(furan-2-yl)ethyl]-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]pyrrolidine-1-carboxylate
CID 111908395

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?
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 (CID 110056570) is 3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N-[2-(furan-2-yl)ethyl]-N'-(thiophen-2-ylmethyl)pyrrolidine-1-carboximidamide.
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?
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 is CCN(CC1CCN(/C(=N/Cc2cccs2)NCCc2ccco2)C1)CC(F)(F)F.
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?
The InChIKey is LDICUVQTGIWQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3N4OS/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).
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?
3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N-[2-(furan-2-yl)ethyl]-N'-(thiophen-2-ylmethyl)pyrrolidine-1-carboximidamide has a molecular weight of 442.55 g/mol, XLogP of 4.24, 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 is sourced from PubChem (CID 110056570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).