4-oxo-2-phenyl-4-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]butanoic acid

C19H15F3N4O3 — CID 17469592

IUPAC4-oxo-2-phenyl-4-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]butanoic acid
SMILESO=C(CC(C(=O)O)c1ccccc1)Nc1cc(C(F)(F)F)ccc1-n1cncn1
InChIInChI=1S/C19H15F3N4O3/c20-19(21,22)13-6-7-16(26-11-23-10-24-26)15(8-13)25-17(27)9-14(18(28)29)12-4-2-1-3-5-12/h1-8,10-11,14H,9H2,(H,25,27)(H,28,29)
InChIKeyMDYSKOKEVHRAAM-UHFFFAOYSA-N
MW404.35 g/mol
LogP3.48
Rot. Bonds6

About 4-oxo-2-phenyl-4-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]butanoic acid

4-oxo-2-phenyl-4-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]butanoic acid (PubChem CID 17469592) has the molecular formula C19H15F3N4O3 and a molecular weight of 404.35 g/mol. Its IUPAC name is 4-oxo-2-phenyl-4-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]butanoic acid.

Molecular Properties

Compound Name4-oxo-2-phenyl-4-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]butanoic acid
PubChem CID17469592
Molecular FormulaC19H15F3N4O3
Molecular Weight404.35 g/mol
Exact Mass404.11
IUPAC Name4-oxo-2-phenyl-4-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]butanoic acid
SMILESO=C(CC(C(=O)O)c1ccccc1)Nc1cc(C(F)(F)F)ccc1-n1cncn1
InChIInChI=1S/C19H15F3N4O3/c20-19(21,22)13-6-7-16(26-11-23-10-24-26)15(8-13)25-17(27)9-14(18(28)29)12-4-2-1-3-5-12/h1-8,10-11,14H,9H2,(H,25,27)(H,28,29)
InChIKeyMDYSKOKEVHRAAM-UHFFFAOYSA-N
XLogP3.48
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.35
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-oxo-2-phenyl-4-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-phenyl-N-[2-(1H-1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 8097905
2-methyl-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 9504912
N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropanecarboxamide
CID 53233722
3-acetamido-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 24688109
1-(2-fluorophenyl)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]cyclopropanecarboxamide
CID 71595329
2-methyl-2-phenyl-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]butanamide
CID 86577055
2-methyl-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]butanamide
CID 86577056
2-oxo-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-1H-quinoline-4-carboxamide
CID 17451589
2-(4-fluorophenyl)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 51533925
2-phenyl-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]propanamide
CID 53233617
N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]propanamide
CID 53233718
2-phenyl-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]butanamide
CID 53233720

Frequently Asked Questions

What is the IUPAC name of 4-oxo-2-phenyl-4-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]butanoic acid?
The IUPAC name of 4-oxo-2-phenyl-4-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]butanoic acid (CID 17469592) is 4-oxo-2-phenyl-4-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]butanoic acid.
What is the SMILES notation for 4-oxo-2-phenyl-4-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]butanoic acid?
The canonical SMILES for 4-oxo-2-phenyl-4-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]butanoic acid is O=C(CC(C(=O)O)c1ccccc1)Nc1cc(C(F)(F)F)ccc1-n1cncn1.
What is the InChIKey of 4-oxo-2-phenyl-4-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]butanoic acid?
The InChIKey is MDYSKOKEVHRAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4O3/c20-19(21,22)13-6-7-16(26-11-23-10-24-26)15(8-13)25-17(27)9-14(18(28)29)12-4-2-1-3-5-12/h1-8,10-11,14H,9H2,(H,25,27)(H,28,29).
What are the key properties of 4-oxo-2-phenyl-4-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]butanoic acid?
4-oxo-2-phenyl-4-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]butanoic acid has a molecular weight of 404.35 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-2-phenyl-4-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]butanoic acid is sourced from PubChem (CID 17469592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).