5-oxo-N-(3-phenylsulfanylpropyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide

C16H19F3N2O2S — CID 55605998

IUPAC5-oxo-N-(3-phenylsulfanylpropyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
SMILESO=C(NCCCSc1ccccc1)C1CC(=O)N(CC(F)(F)F)C1
InChIInChI=1S/C16H19F3N2O2S/c17-16(18,19)11-21-10-12(9-14(21)22)15(23)20-7-4-8-24-13-5-2-1-3-6-13/h1-3,5-6,12H,4,7-11H2,(H,20,23)
InChIKeyZPZNWFYELGYEKJ-UHFFFAOYSA-N
MW360.40 g/mol
LogP2.70
Rot. Bonds7

About 5-oxo-N-(3-phenylsulfanylpropyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide

5-oxo-N-(3-phenylsulfanylpropyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide (PubChem CID 55605998) has the molecular formula C16H19F3N2O2S and a molecular weight of 360.40 g/mol. Its IUPAC name is 5-oxo-N-(3-phenylsulfanylpropyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name5-oxo-N-(3-phenylsulfanylpropyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
PubChem CID55605998
Molecular FormulaC16H19F3N2O2S
Molecular Weight360.40 g/mol
Exact Mass360.11
IUPAC Name5-oxo-N-(3-phenylsulfanylpropyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
SMILESO=C(NCCCSc1ccccc1)C1CC(=O)N(CC(F)(F)F)C1
InChIInChI=1S/C16H19F3N2O2S/c17-16(18,19)11-21-10-12(9-14(21)22)15(23)20-7-4-8-24-13-5-2-1-3-6-13/h1-3,5-6,12H,4,7-11H2,(H,20,23)
InChIKeyZPZNWFYELGYEKJ-UHFFFAOYSA-N
XLogP2.70
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-oxo-N-(3-phenylsulfanylpropyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The IUPAC name of 5-oxo-N-(3-phenylsulfanylpropyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide (CID 55605998) is 5-oxo-N-(3-phenylsulfanylpropyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 5-oxo-N-(3-phenylsulfanylpropyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for 5-oxo-N-(3-phenylsulfanylpropyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide is O=C(NCCCSc1ccccc1)C1CC(=O)N(CC(F)(F)F)C1.
What is the InChIKey of 5-oxo-N-(3-phenylsulfanylpropyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The InChIKey is ZPZNWFYELGYEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O2S/c17-16(18,19)11-21-10-12(9-14(21)22)15(23)20-7-4-8-24-13-5-2-1-3-6-13/h1-3,5-6,12H,4,7-11H2,(H,20,23).
What are the key properties of 5-oxo-N-(3-phenylsulfanylpropyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
5-oxo-N-(3-phenylsulfanylpropyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide has a molecular weight of 360.40 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-N-(3-phenylsulfanylpropyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 55605998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).