(2S)-2-cyano-3-(4-fluorophenyl)-3-oxo-N-phenylpropanamide

C16H11FN2O2 — CID 98450143

IUPAC(2S)-2-cyano-3-(4-fluorophenyl)-3-oxo-N-phenylpropanamide
SMILESN#C[C@H](C(=O)Nc1ccccc1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C16H11FN2O2/c17-12-8-6-11(7-9-12)15(20)14(10-18)16(21)19-13-4-2-1-3-5-13/h1-9,14H,(H,19,21)/t14-/m0/s1
InChIKeyKDLPRACOXDHRQH-AWEZNQCLSA-N
MW282.27 g/mol
LogP2.79
Rot. Bonds4

About (2S)-2-cyano-3-(4-fluorophenyl)-3-oxo-N-phenylpropanamide

(2S)-2-cyano-3-(4-fluorophenyl)-3-oxo-N-phenylpropanamide (PubChem CID 98450143) has the molecular formula C16H11FN2O2 and a molecular weight of 282.27 g/mol. Its IUPAC name is (2S)-2-cyano-3-(4-fluorophenyl)-3-oxo-N-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-cyano-3-(4-fluorophenyl)-3-oxo-N-phenylpropanamide
PubChem CID98450143
Molecular FormulaC16H11FN2O2
Molecular Weight282.27 g/mol
Exact Mass282.08
IUPAC Name(2S)-2-cyano-3-(4-fluorophenyl)-3-oxo-N-phenylpropanamide
SMILESN#C[C@H](C(=O)Nc1ccccc1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C16H11FN2O2/c17-12-8-6-11(7-9-12)15(20)14(10-18)16(21)19-13-4-2-1-3-5-13/h1-9,14H,(H,19,21)/t14-/m0/s1
InChIKeyKDLPRACOXDHRQH-AWEZNQCLSA-N
XLogP2.79
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 52.79
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

3-(4-chlorophenyl)-2-cyano-N-(4-fluorophenyl)-3-oxopropanamide
CID 7100268
(2S)-2-cyano-N-(4-ethylphenyl)-3-(4-fluorophenyl)-3-oxopropanamide
CID 98450272
(2R)-2-cyano-3-(3,4-dichlorophenyl)-3-oxo-N-phenylpropanamide
CID 98450152
2-cyano-3-(4-fluorophenyl)-3-oxo-N-pyridin-2-ylpropanamide
CID 48909055
2-cyano-3-(4-fluorophenyl)-3-oxo-N-(1-phenylethyl)propanamide
CID 51086385
(2R)-2-cyano-3-(3,5-dimethoxyphenyl)-3-oxo-N-phenylpropanamide
CID 98450161
(2R)-2-cyano-3-(2,3-dihydro-1H-inden-5-yl)-N-(4-fluorophenyl)-3-oxopropanamide
CID 98448720
2-cyano-N-(4-fluorophenyl)-3-oxopentanamide
CID 54427068
2-cyano-3-oxo-3-[4-(2-phenoxyethoxy)phenyl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 57120566
3-(4-bromophenyl)-N-(4-chlorophenyl)-2-cyano-3-oxopropanamide
CID 15181250
2-chloro-N-(4-fluorophenyl)-3-oxo-3-phenylpropanamide
CID 4736856
ethyl 3-anilino-2-cyano-3-oxopropanoate
CID 15707517

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyano-3-(4-fluorophenyl)-3-oxo-N-phenylpropanamide?
The IUPAC name of (2S)-2-cyano-3-(4-fluorophenyl)-3-oxo-N-phenylpropanamide (CID 98450143) is (2S)-2-cyano-3-(4-fluorophenyl)-3-oxo-N-phenylpropanamide.
What is the SMILES notation for (2S)-2-cyano-3-(4-fluorophenyl)-3-oxo-N-phenylpropanamide?
The canonical SMILES for (2S)-2-cyano-3-(4-fluorophenyl)-3-oxo-N-phenylpropanamide is N#C[C@H](C(=O)Nc1ccccc1)C(=O)c1ccc(F)cc1.
What is the InChIKey of (2S)-2-cyano-3-(4-fluorophenyl)-3-oxo-N-phenylpropanamide?
The InChIKey is KDLPRACOXDHRQH-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H11FN2O2/c17-12-8-6-11(7-9-12)15(20)14(10-18)16(21)19-13-4-2-1-3-5-13/h1-9,14H,(H,19,21)/t14-/m0/s1.
What are the key properties of (2S)-2-cyano-3-(4-fluorophenyl)-3-oxo-N-phenylpropanamide?
(2S)-2-cyano-3-(4-fluorophenyl)-3-oxo-N-phenylpropanamide has a molecular weight of 282.27 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyano-3-(4-fluorophenyl)-3-oxo-N-phenylpropanamide is sourced from PubChem (CID 98450143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).