1-[2-(furan-2-yl)ethyl]-2-(2-thiophen-2-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine

C19H25F3N4OS — CID 111862254

IUPAC1-[2-(furan-2-yl)ethyl]-2-(2-thiophen-2-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESFC(F)(F)CN1CCC(N/C(=N/CCc2cccs2)NCCc2ccco2)C1
InChIInChI=1S/C19H25F3N4OS/c20-19(21,22)14-26-10-7-15(13-26)25-18(23-8-5-16-3-1-11-27-16)24-9-6-17-4-2-12-28-17/h1-4,11-12,15H,5-10,13-14H2,(H2,23,24,25)
InChIKeyUWSPGSDGFRQXQB-UHFFFAOYSA-N
MW414.50 g/mol
LogP3.30
Rot. Bonds8

About 1-[2-(furan-2-yl)ethyl]-2-(2-thiophen-2-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine

1-[2-(furan-2-yl)ethyl]-2-(2-thiophen-2-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (PubChem CID 111862254) has the molecular formula C19H25F3N4OS and a molecular weight of 414.50 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-2-(2-thiophen-2-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-2-(2-thiophen-2-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
PubChem CID111862254
Molecular FormulaC19H25F3N4OS
Molecular Weight414.50 g/mol
Exact Mass414.17
IUPAC Name1-[2-(furan-2-yl)ethyl]-2-(2-thiophen-2-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESFC(F)(F)CN1CCC(N/C(=N/CCc2cccs2)NCCc2ccco2)C1
InChIInChI=1S/C19H25F3N4OS/c20-19(21,22)14-26-10-7-15(13-26)25-18(23-8-5-16-3-1-11-27-16)24-9-6-17-4-2-12-28-17/h1-4,11-12,15H,5-10,13-14H2,(H2,23,24,25)
InChIKeyUWSPGSDGFRQXQB-UHFFFAOYSA-N
XLogP3.30
TPSA52.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 53.30
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-(2-thiophen-2-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-(2-thiophen-2-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (CID 111862254) is 1-[2-(furan-2-yl)ethyl]-2-(2-thiophen-2-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-2-(2-thiophen-2-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-2-(2-thiophen-2-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is FC(F)(F)CN1CCC(N/C(=N/CCc2cccs2)NCCc2ccco2)C1.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-2-(2-thiophen-2-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The InChIKey is UWSPGSDGFRQXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N4OS/c20-19(21,22)14-26-10-7-15(13-26)25-18(23-8-5-16-3-1-11-27-16)24-9-6-17-4-2-12-28-17/h1-4,11-12,15H,5-10,13-14H2,(H2,23,24,25).
What are the key properties of 1-[2-(furan-2-yl)ethyl]-2-(2-thiophen-2-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
1-[2-(furan-2-yl)ethyl]-2-(2-thiophen-2-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine has a molecular weight of 414.50 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(furan-2-yl)ethyl]-2-(2-thiophen-2-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is sourced from PubChem (CID 111862254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).