N-(3,4-dihydro-2H-chromen-4-yl)-4,5-dioxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide

C16H15F3N2O4 — CID 123942057

IUPACN-(3,4-dihydro-2H-chromen-4-yl)-4,5-dioxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
SMILESO=C(NC1CCOc2ccccc21)C1CN(CC(F)(F)F)C(=O)C1=O
InChIInChI=1S/C16H15F3N2O4/c17-16(18,19)8-21-7-10(13(22)15(21)24)14(23)20-11-5-6-25-12-4-2-1-3-9(11)12/h1-4,10-11H,5-8H2,(H,20,23)
InChIKeyLFDIPJPKAUIXLG-UHFFFAOYSA-N
MW356.30 g/mol
LogP1.22
Rot. Bonds3

About N-(3,4-dihydro-2H-chromen-4-yl)-4,5-dioxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide

N-(3,4-dihydro-2H-chromen-4-yl)-4,5-dioxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide (PubChem CID 123942057) has the molecular formula C16H15F3N2O4 and a molecular weight of 356.30 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-chromen-4-yl)-4,5-dioxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-chromen-4-yl)-4,5-dioxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
PubChem CID123942057
Molecular FormulaC16H15F3N2O4
Molecular Weight356.30 g/mol
Exact Mass356.10
IUPAC NameN-(3,4-dihydro-2H-chromen-4-yl)-4,5-dioxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
SMILESO=C(NC1CCOc2ccccc21)C1CN(CC(F)(F)F)C(=O)C1=O
InChIInChI=1S/C16H15F3N2O4/c17-16(18,19)8-21-7-10(13(22)15(21)24)14(23)20-11-5-6-25-12-4-2-1-3-9(11)12/h1-4,10-11H,5-8H2,(H,20,23)
InChIKeyLFDIPJPKAUIXLG-UHFFFAOYSA-N
XLogP1.22
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.30
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-chromen-4-yl)-4,5-dioxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The IUPAC name of N-(3,4-dihydro-2H-chromen-4-yl)-4,5-dioxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide (CID 123942057) is N-(3,4-dihydro-2H-chromen-4-yl)-4,5-dioxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-(3,4-dihydro-2H-chromen-4-yl)-4,5-dioxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-(3,4-dihydro-2H-chromen-4-yl)-4,5-dioxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide is O=C(NC1CCOc2ccccc21)C1CN(CC(F)(F)F)C(=O)C1=O.
What is the InChIKey of N-(3,4-dihydro-2H-chromen-4-yl)-4,5-dioxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The InChIKey is LFDIPJPKAUIXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2O4/c17-16(18,19)8-21-7-10(13(22)15(21)24)14(23)20-11-5-6-25-12-4-2-1-3-9(11)12/h1-4,10-11H,5-8H2,(H,20,23).
What are the key properties of N-(3,4-dihydro-2H-chromen-4-yl)-4,5-dioxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
N-(3,4-dihydro-2H-chromen-4-yl)-4,5-dioxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide has a molecular weight of 356.30 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-chromen-4-yl)-4,5-dioxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 123942057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).