2-cyano-3-(4-fluorophenyl)-3-oxo-N-(1-phenylethyl)propanamide

C18H15FN2O2 — CID 51086385

IUPAC2-cyano-3-(4-fluorophenyl)-3-oxo-N-(1-phenylethyl)propanamide
SMILESCC(NC(=O)C(C#N)C(=O)c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C18H15FN2O2/c1-12(13-5-3-2-4-6-13)21-18(23)16(11-20)17(22)14-7-9-15(19)10-8-14/h2-10,12,16H,1H3,(H,21,23)
InChIKeyXSBQMPVDPUKVLI-UHFFFAOYSA-N
MW310.33 g/mol
LogP3.03
Rot. Bonds5

About 2-cyano-3-(4-fluorophenyl)-3-oxo-N-(1-phenylethyl)propanamide

2-cyano-3-(4-fluorophenyl)-3-oxo-N-(1-phenylethyl)propanamide (PubChem CID 51086385) has the molecular formula C18H15FN2O2 and a molecular weight of 310.33 g/mol. Its IUPAC name is 2-cyano-3-(4-fluorophenyl)-3-oxo-N-(1-phenylethyl)propanamide.

Molecular Properties

Compound Name2-cyano-3-(4-fluorophenyl)-3-oxo-N-(1-phenylethyl)propanamide
PubChem CID51086385
Molecular FormulaC18H15FN2O2
Molecular Weight310.33 g/mol
Exact Mass310.11
IUPAC Name2-cyano-3-(4-fluorophenyl)-3-oxo-N-(1-phenylethyl)propanamide
SMILESCC(NC(=O)C(C#N)C(=O)c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C18H15FN2O2/c1-12(13-5-3-2-4-6-13)21-18(23)16(11-20)17(22)14-7-9-15(19)10-8-14/h2-10,12,16H,1H3,(H,21,23)
InChIKeyXSBQMPVDPUKVLI-UHFFFAOYSA-N
XLogP3.03
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-cyano-3-(4-fluorophenyl)-3-oxo-N-phenylpropanamide
CID 98450143
2-cyano-2-fluoro-N-[(1S)-1-phenylethyl]acetamide
CID 101483881
N'-[(1R)-1-(4-fluorophenyl)ethyl]-N-[(1R)-1-phenylethyl]oxamide
CID 30405081
2-(4-fluorophenoxy)-N-(1-phenylethyl)propanamide
CID 21173393
[(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2,2-diphenylacetate
CID 8578892
(2R)-2-cyano-N-[(1R)-1-phenylethyl]butanamide
CID 94010231
3-amino-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-phenylpropanamide
CID 81347787
2-cyano-3-(4-fluorophenyl)-3-oxo-N-pyridin-2-ylpropanamide
CID 48909055
[(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 7203923
(2R,3R)-2,3-dihydroxy-N,N'-bis(1-phenylethyl)butanediamide
CID 54419404
(2S)-2-phenyl-N-[(1S)-1-phenylethyl]propanamide
CID 92978612
2-cyano-N-[(1R)-1-phenylethyl]acetamide
CID 2164179

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(4-fluorophenyl)-3-oxo-N-(1-phenylethyl)propanamide?
The IUPAC name of 2-cyano-3-(4-fluorophenyl)-3-oxo-N-(1-phenylethyl)propanamide (CID 51086385) is 2-cyano-3-(4-fluorophenyl)-3-oxo-N-(1-phenylethyl)propanamide.
What is the SMILES notation for 2-cyano-3-(4-fluorophenyl)-3-oxo-N-(1-phenylethyl)propanamide?
The canonical SMILES for 2-cyano-3-(4-fluorophenyl)-3-oxo-N-(1-phenylethyl)propanamide is CC(NC(=O)C(C#N)C(=O)c1ccc(F)cc1)c1ccccc1.
What is the InChIKey of 2-cyano-3-(4-fluorophenyl)-3-oxo-N-(1-phenylethyl)propanamide?
The InChIKey is XSBQMPVDPUKVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O2/c1-12(13-5-3-2-4-6-13)21-18(23)16(11-20)17(22)14-7-9-15(19)10-8-14/h2-10,12,16H,1H3,(H,21,23).
What are the key properties of 2-cyano-3-(4-fluorophenyl)-3-oxo-N-(1-phenylethyl)propanamide?
2-cyano-3-(4-fluorophenyl)-3-oxo-N-(1-phenylethyl)propanamide has a molecular weight of 310.33 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(4-fluorophenyl)-3-oxo-N-(1-phenylethyl)propanamide is sourced from PubChem (CID 51086385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).