3-(2-fluorophenyl)-N-(1-pyridin-4-ylethyl)but-2-enamide

C17H17FN2O — CID 103598516

IUPAC3-(2-fluorophenyl)-N-(1-pyridin-4-ylethyl)but-2-enamide
SMILESCC(=CC(=O)NC(C)c1ccncc1)c1ccccc1F
InChIInChI=1S/C17H17FN2O/c1-12(15-5-3-4-6-16(15)18)11-17(21)20-13(2)14-7-9-19-10-8-14/h3-11,13H,1-2H3,(H,20,21)
InChIKeyXWQDOLVHOGJFHX-UHFFFAOYSA-N
MW284.33 g/mol
LogP3.50
Rot. Bonds4

About 3-(2-fluorophenyl)-N-(1-pyridin-4-ylethyl)but-2-enamide

3-(2-fluorophenyl)-N-(1-pyridin-4-ylethyl)but-2-enamide (PubChem CID 103598516) has the molecular formula C17H17FN2O and a molecular weight of 284.33 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-N-(1-pyridin-4-ylethyl)but-2-enamide.

Molecular Properties

Compound Name3-(2-fluorophenyl)-N-(1-pyridin-4-ylethyl)but-2-enamide
PubChem CID103598516
Molecular FormulaC17H17FN2O
Molecular Weight284.33 g/mol
Exact Mass284.13
IUPAC Name3-(2-fluorophenyl)-N-(1-pyridin-4-ylethyl)but-2-enamide
SMILESCC(=CC(=O)NC(C)c1ccncc1)c1ccccc1F
InChIInChI=1S/C17H17FN2O/c1-12(15-5-3-4-6-16(15)18)11-17(21)20-13(2)14-7-9-19-10-8-14/h3-11,13H,1-2H3,(H,20,21)
InChIKeyXWQDOLVHOGJFHX-UHFFFAOYSA-N
XLogP3.50
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-N-[(1S)-1-pyridin-4-ylethyl]benzamide
CID 40585288
(Z)-3-(2-fluorophenyl)-N-(pyridin-4-ylmethyl)but-2-enamide
CID 86836437
2-fluoro-N-[(1R)-1-phenylethyl]benzamide
CID 689982
(2S)-2-(2-fluorophenoxy)-N-[(1S)-1-pyridin-4-ylethyl]propanamide
CID 31885014
(E)-3-pyridin-4-yl-N-[1-(4-sulfamoylphenyl)ethyl]but-2-enamide
CID 132984944
(E)-3-(2-fluorophenyl)but-2-enoic acid
CID 28791499
(E)-4-oxo-4-[[(1S)-1-pyridin-4-ylethyl]amino]but-2-enoic acid
CID 81405174
2-fluoro-5-methyl-N-(1-pyridin-4-ylethyl)benzamide
CID 62511341
2-chloro-4,5-difluoro-N-(1-pyridin-4-ylethyl)benzamide
CID 2970246
2-fluoro-N-[1-(4-methylphenyl)ethyl]benzamide
CID 46590164
2-fluoro-N-[1-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 42955470
2,4-difluoro-N-(1-pyridin-4-ylethyl)benzamide
CID 43006008

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-N-(1-pyridin-4-ylethyl)but-2-enamide?
The IUPAC name of 3-(2-fluorophenyl)-N-(1-pyridin-4-ylethyl)but-2-enamide (CID 103598516) is 3-(2-fluorophenyl)-N-(1-pyridin-4-ylethyl)but-2-enamide.
What is the SMILES notation for 3-(2-fluorophenyl)-N-(1-pyridin-4-ylethyl)but-2-enamide?
The canonical SMILES for 3-(2-fluorophenyl)-N-(1-pyridin-4-ylethyl)but-2-enamide is CC(=CC(=O)NC(C)c1ccncc1)c1ccccc1F.
What is the InChIKey of 3-(2-fluorophenyl)-N-(1-pyridin-4-ylethyl)but-2-enamide?
The InChIKey is XWQDOLVHOGJFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O/c1-12(15-5-3-4-6-16(15)18)11-17(21)20-13(2)14-7-9-19-10-8-14/h3-11,13H,1-2H3,(H,20,21).
What are the key properties of 3-(2-fluorophenyl)-N-(1-pyridin-4-ylethyl)but-2-enamide?
3-(2-fluorophenyl)-N-(1-pyridin-4-ylethyl)but-2-enamide has a molecular weight of 284.33 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-N-(1-pyridin-4-ylethyl)but-2-enamide is sourced from PubChem (CID 103598516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).