1-[(E,2S)-5-(dimethylamino)-3-oxopent-4-en-2-yl]-5-(trifluoromethyl)pyridin-2-one

C13H15F3N2O2 — CID 99770605

IUPAC1-[(E,2S)-5-(dimethylamino)-3-oxopent-4-en-2-yl]-5-(trifluoromethyl)pyridin-2-one
SMILESC[C@@H](C(=O)/C=C/N(C)C)n1cc(C(F)(F)F)ccc1=O
InChIInChI=1S/C13H15F3N2O2/c1-9(11(19)6-7-17(2)3)18-8-10(13(14,15)16)4-5-12(18)20/h4-9H,1-3H3/b7-6+/t9-/m0/s1
InChIKeyLARVYCQAUIFSAJ-UCUJLANTSA-N
MW288.27 g/mol
LogP2.07
Rot. Bonds4

About 1-[(E,2S)-5-(dimethylamino)-3-oxopent-4-en-2-yl]-5-(trifluoromethyl)pyridin-2-one

1-[(E,2S)-5-(dimethylamino)-3-oxopent-4-en-2-yl]-5-(trifluoromethyl)pyridin-2-one (PubChem CID 99770605) has the molecular formula C13H15F3N2O2 and a molecular weight of 288.27 g/mol. Its IUPAC name is 1-[(E,2S)-5-(dimethylamino)-3-oxopent-4-en-2-yl]-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-[(E,2S)-5-(dimethylamino)-3-oxopent-4-en-2-yl]-5-(trifluoromethyl)pyridin-2-one
PubChem CID99770605
Molecular FormulaC13H15F3N2O2
Molecular Weight288.27 g/mol
Exact Mass288.11
IUPAC Name1-[(E,2S)-5-(dimethylamino)-3-oxopent-4-en-2-yl]-5-(trifluoromethyl)pyridin-2-one
SMILESC[C@@H](C(=O)/C=C/N(C)C)n1cc(C(F)(F)F)ccc1=O
InChIInChI=1S/C13H15F3N2O2/c1-9(11(19)6-7-17(2)3)18-8-10(13(14,15)16)4-5-12(18)20/h4-9H,1-3H3/b7-6+/t9-/m0/s1
InChIKeyLARVYCQAUIFSAJ-UCUJLANTSA-N
XLogP2.07
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-[(E,2S)-5-(dimethylamino)-3-oxopent-4-en-2-yl]-5-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-[(E,2S)-5-(dimethylamino)-3-oxopent-4-en-2-yl]-5-(trifluoromethyl)pyridin-2-one (CID 99770605) is 1-[(E,2S)-5-(dimethylamino)-3-oxopent-4-en-2-yl]-5-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-[(E,2S)-5-(dimethylamino)-3-oxopent-4-en-2-yl]-5-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-[(E,2S)-5-(dimethylamino)-3-oxopent-4-en-2-yl]-5-(trifluoromethyl)pyridin-2-one is C[C@@H](C(=O)/C=C/N(C)C)n1cc(C(F)(F)F)ccc1=O.
What is the InChIKey of 1-[(E,2S)-5-(dimethylamino)-3-oxopent-4-en-2-yl]-5-(trifluoromethyl)pyridin-2-one?
The InChIKey is LARVYCQAUIFSAJ-UCUJLANTSA-N. The full InChI is InChI=1S/C13H15F3N2O2/c1-9(11(19)6-7-17(2)3)18-8-10(13(14,15)16)4-5-12(18)20/h4-9H,1-3H3/b7-6+/t9-/m0/s1.
What are the key properties of 1-[(E,2S)-5-(dimethylamino)-3-oxopent-4-en-2-yl]-5-(trifluoromethyl)pyridin-2-one?
1-[(E,2S)-5-(dimethylamino)-3-oxopent-4-en-2-yl]-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 288.27 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E,2S)-5-(dimethylamino)-3-oxopent-4-en-2-yl]-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 99770605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).