(2S)-2-cyano-N-(4-ethylphenyl)-3-(4-fluorophenyl)-3-oxopropanamide

C18H15FN2O2 — CID 98450272

IUPAC(2S)-2-cyano-N-(4-ethylphenyl)-3-(4-fluorophenyl)-3-oxopropanamide
SMILESCCc1ccc(NC(=O)[C@@H](C#N)C(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C18H15FN2O2/c1-2-12-3-9-15(10-4-12)21-18(23)16(11-20)17(22)13-5-7-14(19)8-6-13/h3-10,16H,2H2,1H3,(H,21,23)/t16-/m0/s1
InChIKeyYVIKEMVYZHQQOM-INIZCTEOSA-N
MW310.33 g/mol
LogP3.35
Rot. Bonds5

About (2S)-2-cyano-N-(4-ethylphenyl)-3-(4-fluorophenyl)-3-oxopropanamide

(2S)-2-cyano-N-(4-ethylphenyl)-3-(4-fluorophenyl)-3-oxopropanamide (PubChem CID 98450272) has the molecular formula C18H15FN2O2 and a molecular weight of 310.33 g/mol. Its IUPAC name is (2S)-2-cyano-N-(4-ethylphenyl)-3-(4-fluorophenyl)-3-oxopropanamide.

Molecular Properties

Compound Name(2S)-2-cyano-N-(4-ethylphenyl)-3-(4-fluorophenyl)-3-oxopropanamide
PubChem CID98450272
Molecular FormulaC18H15FN2O2
Molecular Weight310.33 g/mol
Exact Mass310.11
IUPAC Name(2S)-2-cyano-N-(4-ethylphenyl)-3-(4-fluorophenyl)-3-oxopropanamide
SMILESCCc1ccc(NC(=O)[C@@H](C#N)C(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C18H15FN2O2/c1-2-12-3-9-15(10-4-12)21-18(23)16(11-20)17(22)13-5-7-14(19)8-6-13/h3-10,16H,2H2,1H3,(H,21,23)/t16-/m0/s1
InChIKeyYVIKEMVYZHQQOM-INIZCTEOSA-N
XLogP3.35
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 ≤ 53.35
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-3-(4-fluorophenyl)-3-oxo-N-phenylpropanamide
CID 98450143
2-cyano-N-(4-fluorophenyl)-3-oxopentanamide
CID 54427068
2-cyano-N-(4-ethylphenyl)-4-methyl-3-oxohexanamide
CID 47275770
3-(4-ethylphenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile
CID 43334247
(2S)-N-benzyl-2-cyano-3-(4-ethylphenyl)-3-oxopropanamide
CID 96570961
N-(4-ethylphenyl)-N'-(4-fluorophenyl)propanediamide
CID 108954018
(2R)-2-cyano-3-(2,3-dihydro-1H-inden-5-yl)-N-(4-fluorophenyl)-3-oxopropanamide
CID 98448720
ethyl 2-cyano-3-(4-fluorophenyl)-3-oxopropanoate
CID 45156696
2-cyano-N-(4-ethylphenyl)-3-oxo-3-(2-propan-2-yl-1,3-thiazol-4-yl)propanamide
CID 154747423
(2S)-N-(4-fluorophenyl)-2-methylbutanamide
CID 838022
4-[1-(4-ethylanilino)-1-oxopropan-2-yl]oxy-N-(4-fluorophenyl)benzamide
CID 3691715

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyano-N-(4-ethylphenyl)-3-(4-fluorophenyl)-3-oxopropanamide?
The IUPAC name of (2S)-2-cyano-N-(4-ethylphenyl)-3-(4-fluorophenyl)-3-oxopropanamide (CID 98450272) is (2S)-2-cyano-N-(4-ethylphenyl)-3-(4-fluorophenyl)-3-oxopropanamide.
What is the SMILES notation for (2S)-2-cyano-N-(4-ethylphenyl)-3-(4-fluorophenyl)-3-oxopropanamide?
The canonical SMILES for (2S)-2-cyano-N-(4-ethylphenyl)-3-(4-fluorophenyl)-3-oxopropanamide is CCc1ccc(NC(=O)[C@@H](C#N)C(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of (2S)-2-cyano-N-(4-ethylphenyl)-3-(4-fluorophenyl)-3-oxopropanamide?
The InChIKey is YVIKEMVYZHQQOM-INIZCTEOSA-N. The full InChI is InChI=1S/C18H15FN2O2/c1-2-12-3-9-15(10-4-12)21-18(23)16(11-20)17(22)13-5-7-14(19)8-6-13/h3-10,16H,2H2,1H3,(H,21,23)/t16-/m0/s1.
What are the key properties of (2S)-2-cyano-N-(4-ethylphenyl)-3-(4-fluorophenyl)-3-oxopropanamide?
(2S)-2-cyano-N-(4-ethylphenyl)-3-(4-fluorophenyl)-3-oxopropanamide has a molecular weight of 310.33 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyano-N-(4-ethylphenyl)-3-(4-fluorophenyl)-3-oxopropanamide is sourced from PubChem (CID 98450272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).