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

C26H26F3N3O6 — CID 69351639

IUPAC2-acetyl-3-(4-cyanophenyl)-4-[2-methoxyethyl(methyl)carbamoyl]-5-oxo-5-[3-(trifluoromethyl)anilino]pentanoic acid
SMILESCOCCN(C)C(=O)C(C(=O)Nc1cccc(C(F)(F)F)c1)C(c1ccc(C#N)cc1)C(C(C)=O)C(=O)O
InChIInChI=1S/C26H26F3N3O6/c1-15(33)20(25(36)37)21(17-9-7-16(14-30)8-10-17)22(24(35)32(2)11-12-38-3)23(34)31-19-6-4-5-18(13-19)26(27,28)29/h4-10,13,20-22H,11-12H2,1-3H3,(H,31,34)(H,36,37)
InChIKeySUMPXWHUHWXVQQ-UHFFFAOYSA-N
MW533.50 g/mol
LogP3.31
Rot. Bonds11

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

2-acetyl-3-(4-cyanophenyl)-4-[2-methoxyethyl(methyl)carbamoyl]-5-oxo-5-[3-(trifluoromethyl)anilino]pentanoic acid (PubChem CID 69351639) has the molecular formula C26H26F3N3O6 and a molecular weight of 533.50 g/mol. Its IUPAC name is 2-acetyl-3-(4-cyanophenyl)-4-[2-methoxyethyl(methyl)carbamoyl]-5-oxo-5-[3-(trifluoromethyl)anilino]pentanoic acid.

Molecular Properties

Compound Name2-acetyl-3-(4-cyanophenyl)-4-[2-methoxyethyl(methyl)carbamoyl]-5-oxo-5-[3-(trifluoromethyl)anilino]pentanoic acid
PubChem CID69351639
Molecular FormulaC26H26F3N3O6
Molecular Weight533.50 g/mol
Exact Mass533.18
IUPAC Name2-acetyl-3-(4-cyanophenyl)-4-[2-methoxyethyl(methyl)carbamoyl]-5-oxo-5-[3-(trifluoromethyl)anilino]pentanoic acid
SMILESCOCCN(C)C(=O)C(C(=O)Nc1cccc(C(F)(F)F)c1)C(c1ccc(C#N)cc1)C(C(C)=O)C(=O)O
InChIInChI=1S/C26H26F3N3O6/c1-15(33)20(25(36)37)21(17-9-7-16(14-30)8-10-17)22(24(35)32(2)11-12-38-3)23(34)31-19-6-4-5-18(13-19)26(27,28)29/h4-10,13,20-22H,11-12H2,1-3H3,(H,31,34)(H,36,37)
InChIKeySUMPXWHUHWXVQQ-UHFFFAOYSA-N
XLogP3.31
TPSA136.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.50
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-5-oxo-5-[3-(trifluoromethyl)anilino]pentanoic acid
CID 91483930
methyl 2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]propanoate
CID 170920019
(2S)-2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 8681664
1-methoxy-1-methyl-3-[3-(trifluoromethyl)phenyl]urea
CID 13424059
2-[2-(dimethylamino)ethylamino]-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 4881044
3-[[2-(4-cyanophenoxy)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 16552434
4-cyano-2-fluoro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 833847
4-(4-cyanophenyl)-6-methyl-2-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 4830603
N-(4-cyanophenyl)-3-[3-(trifluoromethyl)anilino]propanamide
CID 109040794
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate
CID 7838840
1,1-dimethyl-3-(4-propan-2-ylphenyl)urea;1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea
CID 159194263

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-3-(4-cyanophenyl)-4-[2-methoxyethyl(methyl)carbamoyl]-5-oxo-5-[3-(trifluoromethyl)anilino]pentanoic acid?
The IUPAC name of 2-acetyl-3-(4-cyanophenyl)-4-[2-methoxyethyl(methyl)carbamoyl]-5-oxo-5-[3-(trifluoromethyl)anilino]pentanoic acid (CID 69351639) is 2-acetyl-3-(4-cyanophenyl)-4-[2-methoxyethyl(methyl)carbamoyl]-5-oxo-5-[3-(trifluoromethyl)anilino]pentanoic acid.
What is the SMILES notation for 2-acetyl-3-(4-cyanophenyl)-4-[2-methoxyethyl(methyl)carbamoyl]-5-oxo-5-[3-(trifluoromethyl)anilino]pentanoic acid?
The canonical SMILES for 2-acetyl-3-(4-cyanophenyl)-4-[2-methoxyethyl(methyl)carbamoyl]-5-oxo-5-[3-(trifluoromethyl)anilino]pentanoic acid is COCCN(C)C(=O)C(C(=O)Nc1cccc(C(F)(F)F)c1)C(c1ccc(C#N)cc1)C(C(C)=O)C(=O)O.
What is the InChIKey of 2-acetyl-3-(4-cyanophenyl)-4-[2-methoxyethyl(methyl)carbamoyl]-5-oxo-5-[3-(trifluoromethyl)anilino]pentanoic acid?
The InChIKey is SUMPXWHUHWXVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O6/c1-15(33)20(25(36)37)21(17-9-7-16(14-30)8-10-17)22(24(35)32(2)11-12-38-3)23(34)31-19-6-4-5-18(13-19)26(27,28)29/h4-10,13,20-22H,11-12H2,1-3H3,(H,31,34)(H,36,37).
What are the key properties of 2-acetyl-3-(4-cyanophenyl)-4-[2-methoxyethyl(methyl)carbamoyl]-5-oxo-5-[3-(trifluoromethyl)anilino]pentanoic acid?
2-acetyl-3-(4-cyanophenyl)-4-[2-methoxyethyl(methyl)carbamoyl]-5-oxo-5-[3-(trifluoromethyl)anilino]pentanoic acid has a molecular weight of 533.50 g/mol, XLogP of 3.31, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-3-(4-cyanophenyl)-4-[2-methoxyethyl(methyl)carbamoyl]-5-oxo-5-[3-(trifluoromethyl)anilino]pentanoic acid is sourced from PubChem (CID 69351639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).