1-[2-(2-butyl-2,5-dihydropyrrol-1-yl)-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one

C16H19F3N2O2 — CID 72916722

IUPAC1-[2-(2-butyl-2,5-dihydropyrrol-1-yl)-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one
SMILESCCCCC1C=CCN1C(=O)Cn1cccc(C(F)(F)F)c1=O
InChIInChI=1S/C16H19F3N2O2/c1-2-3-6-12-7-4-10-21(12)14(22)11-20-9-5-8-13(15(20)23)16(17,18)19/h4-5,7-9,12H,2-3,6,10-11H2,1H3
InChIKeyLABFKJDDKWFELI-UHFFFAOYSA-N
MW328.33 g/mol
LogP2.82
Rot. Bonds5

About 1-[2-(2-butyl-2,5-dihydropyrrol-1-yl)-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one

1-[2-(2-butyl-2,5-dihydropyrrol-1-yl)-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one (PubChem CID 72916722) has the molecular formula C16H19F3N2O2 and a molecular weight of 328.33 g/mol. Its IUPAC name is 1-[2-(2-butyl-2,5-dihydropyrrol-1-yl)-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-[2-(2-butyl-2,5-dihydropyrrol-1-yl)-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one
PubChem CID72916722
Molecular FormulaC16H19F3N2O2
Molecular Weight328.33 g/mol
Exact Mass328.14
IUPAC Name1-[2-(2-butyl-2,5-dihydropyrrol-1-yl)-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one
SMILESCCCCC1C=CCN1C(=O)Cn1cccc(C(F)(F)F)c1=O
InChIInChI=1S/C16H19F3N2O2/c1-2-3-6-12-7-4-10-21(12)14(22)11-20-9-5-8-13(15(20)23)16(17,18)19/h4-5,7-9,12H,2-3,6,10-11H2,1H3
InChIKeyLABFKJDDKWFELI-UHFFFAOYSA-N
XLogP2.82
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-butyl-2,5-dihydropyrrol-1-yl)-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-[2-(2-butyl-2,5-dihydropyrrol-1-yl)-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one (CID 72916722) is 1-[2-(2-butyl-2,5-dihydropyrrol-1-yl)-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-[2-(2-butyl-2,5-dihydropyrrol-1-yl)-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-[2-(2-butyl-2,5-dihydropyrrol-1-yl)-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one is CCCCC1C=CCN1C(=O)Cn1cccc(C(F)(F)F)c1=O.
What is the InChIKey of 1-[2-(2-butyl-2,5-dihydropyrrol-1-yl)-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one?
The InChIKey is LABFKJDDKWFELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O2/c1-2-3-6-12-7-4-10-21(12)14(22)11-20-9-5-8-13(15(20)23)16(17,18)19/h4-5,7-9,12H,2-3,6,10-11H2,1H3.
What are the key properties of 1-[2-(2-butyl-2,5-dihydropyrrol-1-yl)-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one?
1-[2-(2-butyl-2,5-dihydropyrrol-1-yl)-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one has a molecular weight of 328.33 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-butyl-2,5-dihydropyrrol-1-yl)-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 72916722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).