2-acetyl-3-(4-cyanophenyl)-5-oxo-5-[3-(trifluoromethyl)anilino]pentanoic acid

C21H17F3N2O4 — CID 91483930

IUPAC2-acetyl-3-(4-cyanophenyl)-5-oxo-5-[3-(trifluoromethyl)anilino]pentanoic acid
SMILESCC(=O)C(C(=O)O)C(CC(=O)Nc1cccc(C(F)(F)F)c1)c1ccc(C#N)cc1
InChIInChI=1S/C21H17F3N2O4/c1-12(27)19(20(29)30)17(14-7-5-13(11-25)6-8-14)10-18(28)26-16-4-2-3-15(9-16)21(22,23)24/h2-9,17,19H,10H2,1H3,(H,26,28)(H,29,30)
InChIKeyDDZBZJBOFVJXCJ-UHFFFAOYSA-N
MW418.37 g/mol
LogP3.98
Rot. Bonds7

About 2-acetyl-3-(4-cyanophenyl)-5-oxo-5-[3-(trifluoromethyl)anilino]pentanoic acid

2-acetyl-3-(4-cyanophenyl)-5-oxo-5-[3-(trifluoromethyl)anilino]pentanoic acid (PubChem CID 91483930) has the molecular formula C21H17F3N2O4 and a molecular weight of 418.37 g/mol. Its IUPAC name is 2-acetyl-3-(4-cyanophenyl)-5-oxo-5-[3-(trifluoromethyl)anilino]pentanoic acid.

Molecular Properties

Compound Name2-acetyl-3-(4-cyanophenyl)-5-oxo-5-[3-(trifluoromethyl)anilino]pentanoic acid
PubChem CID91483930
Molecular FormulaC21H17F3N2O4
Molecular Weight418.37 g/mol
Exact Mass418.11
IUPAC Name2-acetyl-3-(4-cyanophenyl)-5-oxo-5-[3-(trifluoromethyl)anilino]pentanoic acid
SMILESCC(=O)C(C(=O)O)C(CC(=O)Nc1cccc(C(F)(F)F)c1)c1ccc(C#N)cc1
InChIInChI=1S/C21H17F3N2O4/c1-12(27)19(20(29)30)17(14-7-5-13(11-25)6-8-14)10-18(28)26-16-4-2-3-15(9-16)21(22,23)24/h2-9,17,19H,10H2,1H3,(H,26,28)(H,29,30)
InChIKeyDDZBZJBOFVJXCJ-UHFFFAOYSA-N
XLogP3.98
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.37
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-acetyl-3-(4-cyanophenyl)-4-(4-methylpiperazine-1-carbonyl)-5-oxo-5-[3-(trifluoromethyl)anilino]pentanoic acid
CID 69353297
2-acetyl-3-(4-cyanophenyl)-4-[2-methoxyethyl(methyl)carbamoyl]-5-oxo-5-[3-(trifluoromethyl)anilino]pentanoic acid
CID 69351639
N-(4-cyanophenyl)-3-[3-(trifluoromethyl)anilino]propanamide
CID 109040794
3-[[2-(4-cyanophenoxy)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 16552434
N-(4-acetylphenyl)-N'-[3-(trifluoromethyl)phenyl]propanediamide
CID 108956065
[2-(methylamino)-2-oxoethyl]-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]azanium
CID 8771629
4-cyano-2-fluoro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 833847
CID 89006052
CID 89006052
N,N'-bis[3-(trifluoromethyl)phenyl]hexanediamide
CID 5058568
2-cyano-N-[3-(1,1-difluoroethyl)phenyl]acetamide
CID 126785808
6-oxo-N-[3-(trifluoromethyl)phenyl]heptanamide
CID 12857135
3-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 3619896

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-3-(4-cyanophenyl)-5-oxo-5-[3-(trifluoromethyl)anilino]pentanoic acid?
The IUPAC name of 2-acetyl-3-(4-cyanophenyl)-5-oxo-5-[3-(trifluoromethyl)anilino]pentanoic acid (CID 91483930) is 2-acetyl-3-(4-cyanophenyl)-5-oxo-5-[3-(trifluoromethyl)anilino]pentanoic acid.
What is the SMILES notation for 2-acetyl-3-(4-cyanophenyl)-5-oxo-5-[3-(trifluoromethyl)anilino]pentanoic acid?
The canonical SMILES for 2-acetyl-3-(4-cyanophenyl)-5-oxo-5-[3-(trifluoromethyl)anilino]pentanoic acid is CC(=O)C(C(=O)O)C(CC(=O)Nc1cccc(C(F)(F)F)c1)c1ccc(C#N)cc1.
What is the InChIKey of 2-acetyl-3-(4-cyanophenyl)-5-oxo-5-[3-(trifluoromethyl)anilino]pentanoic acid?
The InChIKey is DDZBZJBOFVJXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O4/c1-12(27)19(20(29)30)17(14-7-5-13(11-25)6-8-14)10-18(28)26-16-4-2-3-15(9-16)21(22,23)24/h2-9,17,19H,10H2,1H3,(H,26,28)(H,29,30).
What are the key properties of 2-acetyl-3-(4-cyanophenyl)-5-oxo-5-[3-(trifluoromethyl)anilino]pentanoic acid?
2-acetyl-3-(4-cyanophenyl)-5-oxo-5-[3-(trifluoromethyl)anilino]pentanoic acid has a molecular weight of 418.37 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-3-(4-cyanophenyl)-5-oxo-5-[3-(trifluoromethyl)anilino]pentanoic acid is sourced from PubChem (CID 91483930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).