2-[4-[(1E)-1-fluorobuta-1,3-dienyl]-3-methyl-5-oxo-2H-pyrrol-1-yl]-N-methyl-5-oxopentanamide

C15H19FN2O3 — CID 176718028

IUPAC2-[4-[(1E)-1-fluorobuta-1,3-dienyl]-3-methyl-5-oxo-2H-pyrrol-1-yl]-N-methyl-5-oxopentanamide
SMILESC=C/C=C(/F)C1=C(C)CN(C(CCC=O)C(=O)NC)C1=O
InChIInChI=1S/C15H19FN2O3/c1-4-6-11(16)13-10(2)9-18(15(13)21)12(7-5-8-19)14(20)17-3/h4,6,8,12H,1,5,7,9H2,2-3H3,(H,17,20)/b11-6+
InChIKeyCXWPJVNIBOIIHL-IZZDOVSWSA-N
MW294.33 g/mol
LogP1.28
Rot. Bonds7

About 2-[4-[(1E)-1-fluorobuta-1,3-dienyl]-3-methyl-5-oxo-2H-pyrrol-1-yl]-N-methyl-5-oxopentanamide

2-[4-[(1E)-1-fluorobuta-1,3-dienyl]-3-methyl-5-oxo-2H-pyrrol-1-yl]-N-methyl-5-oxopentanamide (PubChem CID 176718028) has the molecular formula C15H19FN2O3 and a molecular weight of 294.33 g/mol. Its IUPAC name is 2-[4-[(1E)-1-fluorobuta-1,3-dienyl]-3-methyl-5-oxo-2H-pyrrol-1-yl]-N-methyl-5-oxopentanamide.

Molecular Properties

Compound Name2-[4-[(1E)-1-fluorobuta-1,3-dienyl]-3-methyl-5-oxo-2H-pyrrol-1-yl]-N-methyl-5-oxopentanamide
PubChem CID176718028
Molecular FormulaC15H19FN2O3
Molecular Weight294.33 g/mol
Exact Mass294.14
IUPAC Name2-[4-[(1E)-1-fluorobuta-1,3-dienyl]-3-methyl-5-oxo-2H-pyrrol-1-yl]-N-methyl-5-oxopentanamide
SMILESC=C/C=C(/F)C1=C(C)CN(C(CCC=O)C(=O)NC)C1=O
InChIInChI=1S/C15H19FN2O3/c1-4-6-11(16)13-10(2)9-18(15(13)21)12(7-5-8-19)14(20)17-3/h4,6,8,12H,1,5,7,9H2,2-3H3,(H,17,20)/b11-6+
InChIKeyCXWPJVNIBOIIHL-IZZDOVSWSA-N
XLogP1.28
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-fluoro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]cyclohexa-1,5-diene-1-carboxamide
CID 88274952
3-(4-ethenyl-5-oxo-3-prop-1-en-2-yl-2H-pyrrol-1-yl)-3-fluoropiperidine-2,6-dione
CID 142305948
(2E)-N-(2,6-dioxopiperidin-3-yl)-2-(1-fluoroethenyl)-3-formyl-N,4-dimethylpenta-2,4-dienamide
CID 142305954
3-[3-[(Z)-but-2-en-2-yl]-4-(1-fluoroethenyl)-5-oxo-2H-pyrrol-1-yl]piperidine-2,6-dione
CID 142305955
(2E,4E)-5-fluoro-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-2-(2-oxoethyl)hepta-2,4-dienamide
CID 142368191
4-[(3Z,4E)-3-(1-fluoroethylidene)-2,5-dioxo-4-prop-2-enylidenepyrrolidin-1-yl]-N-methyl-5-oxopentanamide
CID 142615726
(2Z,3E)-N-(2,6-dioxopiperidin-3-yl)-2-(1-fluoroethylidene)-3-formyl-N-methylhexa-3,5-dienamide
CID 142616415
3-[3-[(Z)-but-2-en-2-yl]-4-ethenyl-5-oxo-2H-pyrrol-1-yl]-3-fluoropiperidine-2,6-dione
CID 145382042
(Z,4E)-4-(2-fluoroethylidene)-3,3-dimethyl-2-(methylamino)-N-[1-[methyl-[(E)-3-methyl-4-oxobut-2-enyl]amino]-1-oxopropan-2-yl]hept-5-enamide
CID 154932378
(2E,3Z)-2-ethylidene-5-fluoro-N-formyl-3-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]hexa-3,5-dienamide
CID 155357881
3-[3-[(1Z)-3-fluorobuta-1,3-dienyl]-4-methyl-2,5-dioxopyrrol-1-yl]piperidine-2,6-dione
CID 155468820
(5E,7Z,9E)-10-fluoro-8-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,4-diazacyclododeca-5,7,9-triene-7-carboxamide
CID 164592611

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1E)-1-fluorobuta-1,3-dienyl]-3-methyl-5-oxo-2H-pyrrol-1-yl]-N-methyl-5-oxopentanamide?
The IUPAC name of 2-[4-[(1E)-1-fluorobuta-1,3-dienyl]-3-methyl-5-oxo-2H-pyrrol-1-yl]-N-methyl-5-oxopentanamide (CID 176718028) is 2-[4-[(1E)-1-fluorobuta-1,3-dienyl]-3-methyl-5-oxo-2H-pyrrol-1-yl]-N-methyl-5-oxopentanamide.
What is the SMILES notation for 2-[4-[(1E)-1-fluorobuta-1,3-dienyl]-3-methyl-5-oxo-2H-pyrrol-1-yl]-N-methyl-5-oxopentanamide?
The canonical SMILES for 2-[4-[(1E)-1-fluorobuta-1,3-dienyl]-3-methyl-5-oxo-2H-pyrrol-1-yl]-N-methyl-5-oxopentanamide is C=C/C=C(/F)C1=C(C)CN(C(CCC=O)C(=O)NC)C1=O.
What is the InChIKey of 2-[4-[(1E)-1-fluorobuta-1,3-dienyl]-3-methyl-5-oxo-2H-pyrrol-1-yl]-N-methyl-5-oxopentanamide?
The InChIKey is CXWPJVNIBOIIHL-IZZDOVSWSA-N. The full InChI is InChI=1S/C15H19FN2O3/c1-4-6-11(16)13-10(2)9-18(15(13)21)12(7-5-8-19)14(20)17-3/h4,6,8,12H,1,5,7,9H2,2-3H3,(H,17,20)/b11-6+.
What are the key properties of 2-[4-[(1E)-1-fluorobuta-1,3-dienyl]-3-methyl-5-oxo-2H-pyrrol-1-yl]-N-methyl-5-oxopentanamide?
2-[4-[(1E)-1-fluorobuta-1,3-dienyl]-3-methyl-5-oxo-2H-pyrrol-1-yl]-N-methyl-5-oxopentanamide has a molecular weight of 294.33 g/mol, XLogP of 1.28, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1E)-1-fluorobuta-1,3-dienyl]-3-methyl-5-oxo-2H-pyrrol-1-yl]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 176718028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).