4,6-dimethyl-3-(4,4,4-trifluoro-3-pyrrolidin-1-ylbut-2-enoyl)-1H-pyridin-2-one

C15H17F3N2O2 — CID 4076701

IUPAC4,6-dimethyl-3-(4,4,4-trifluoro-3-pyrrolidin-1-ylbut-2-enoyl)-1H-pyridin-2-one
SMILESCc1cc(C)c(C(=O)C=C(N2CCCC2)C(F)(F)F)c(=O)[nH]1
InChIInChI=1S/C15H17F3N2O2/c1-9-7-10(2)19-14(22)13(9)11(21)8-12(15(16,17)18)20-5-3-4-6-20/h7-8H,3-6H2,1-2H3,(H,19,22)
InChIKeyUNNOZQPRCQIGOE-UHFFFAOYSA-N
MW314.31 g/mol
LogP2.72
Rot. Bonds3

About 4,6-dimethyl-3-(4,4,4-trifluoro-3-pyrrolidin-1-ylbut-2-enoyl)-1H-pyridin-2-one

4,6-dimethyl-3-(4,4,4-trifluoro-3-pyrrolidin-1-ylbut-2-enoyl)-1H-pyridin-2-one (PubChem CID 4076701) has the molecular formula C15H17F3N2O2 and a molecular weight of 314.31 g/mol. Its IUPAC name is 4,6-dimethyl-3-(4,4,4-trifluoro-3-pyrrolidin-1-ylbut-2-enoyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name4,6-dimethyl-3-(4,4,4-trifluoro-3-pyrrolidin-1-ylbut-2-enoyl)-1H-pyridin-2-one
PubChem CID4076701
Molecular FormulaC15H17F3N2O2
Molecular Weight314.31 g/mol
Exact Mass314.12
IUPAC Name4,6-dimethyl-3-(4,4,4-trifluoro-3-pyrrolidin-1-ylbut-2-enoyl)-1H-pyridin-2-one
SMILESCc1cc(C)c(C(=O)C=C(N2CCCC2)C(F)(F)F)c(=O)[nH]1
InChIInChI=1S/C15H17F3N2O2/c1-9-7-10(2)19-14(22)13(9)11(21)8-12(15(16,17)18)20-5-3-4-6-20/h7-8H,3-6H2,1-2H3,(H,19,22)
InChIKeyUNNOZQPRCQIGOE-UHFFFAOYSA-N
XLogP2.72
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-3-(4,4,4-trifluoro-3-pyrrolidin-1-ylbut-2-enoyl)-1H-pyridin-2-one?
The IUPAC name of 4,6-dimethyl-3-(4,4,4-trifluoro-3-pyrrolidin-1-ylbut-2-enoyl)-1H-pyridin-2-one (CID 4076701) is 4,6-dimethyl-3-(4,4,4-trifluoro-3-pyrrolidin-1-ylbut-2-enoyl)-1H-pyridin-2-one.
What is the SMILES notation for 4,6-dimethyl-3-(4,4,4-trifluoro-3-pyrrolidin-1-ylbut-2-enoyl)-1H-pyridin-2-one?
The canonical SMILES for 4,6-dimethyl-3-(4,4,4-trifluoro-3-pyrrolidin-1-ylbut-2-enoyl)-1H-pyridin-2-one is Cc1cc(C)c(C(=O)C=C(N2CCCC2)C(F)(F)F)c(=O)[nH]1.
What is the InChIKey of 4,6-dimethyl-3-(4,4,4-trifluoro-3-pyrrolidin-1-ylbut-2-enoyl)-1H-pyridin-2-one?
The InChIKey is UNNOZQPRCQIGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O2/c1-9-7-10(2)19-14(22)13(9)11(21)8-12(15(16,17)18)20-5-3-4-6-20/h7-8H,3-6H2,1-2H3,(H,19,22).
What are the key properties of 4,6-dimethyl-3-(4,4,4-trifluoro-3-pyrrolidin-1-ylbut-2-enoyl)-1H-pyridin-2-one?
4,6-dimethyl-3-(4,4,4-trifluoro-3-pyrrolidin-1-ylbut-2-enoyl)-1H-pyridin-2-one has a molecular weight of 314.31 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-3-(4,4,4-trifluoro-3-pyrrolidin-1-ylbut-2-enoyl)-1H-pyridin-2-one is sourced from PubChem (CID 4076701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).