3-[4-[2-fluoro-3-(trifluoromethyl)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid

C21H18F4N4O4 — CID 130278631

IUPAC3-[4-[2-fluoro-3-(trifluoromethyl)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid
SMILESCc1ccc(Cn2c(Nc3cccc(C(F)(F)F)c3F)nc(=O)n(CCC(=O)O)c2=O)cc1
InChIInChI=1S/C21H18F4N4O4/c1-12-5-7-13(8-6-12)11-29-18(27-19(32)28(20(29)33)10-9-16(30)31)26-15-4-2-3-14(17(15)22)21(23,24)25/h2-8H,9-11H2,1H3,(H,30,31)(H,26,27,32)
InChIKeyUQDNDHAICJQXSJ-UHFFFAOYSA-N
MW466.39 g/mol
LogP3.14
Rot. Bonds7

About 3-[4-[2-fluoro-3-(trifluoromethyl)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid

3-[4-[2-fluoro-3-(trifluoromethyl)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid (PubChem CID 130278631) has the molecular formula C21H18F4N4O4 and a molecular weight of 466.39 g/mol. Its IUPAC name is 3-[4-[2-fluoro-3-(trifluoromethyl)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-fluoro-3-(trifluoromethyl)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid
PubChem CID130278631
Molecular FormulaC21H18F4N4O4
Molecular Weight466.39 g/mol
Exact Mass466.13
IUPAC Name3-[4-[2-fluoro-3-(trifluoromethyl)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid
SMILESCc1ccc(Cn2c(Nc3cccc(C(F)(F)F)c3F)nc(=O)n(CCC(=O)O)c2=O)cc1
InChIInChI=1S/C21H18F4N4O4/c1-12-5-7-13(8-6-12)11-29-18(27-19(32)28(20(29)33)10-9-16(30)31)26-15-4-2-3-14(17(15)22)21(23,24)25/h2-8H,9-11H2,1H3,(H,30,31)(H,26,27,32)
InChIKeyUQDNDHAICJQXSJ-UHFFFAOYSA-N
XLogP3.14
TPSA106.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.39
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[4-[2-fluoro-3-(trifluoromethyl)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-fluoro-3-(trifluoromethyl)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[2-fluoro-3-(trifluoromethyl)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid (CID 130278631) is 3-[4-[2-fluoro-3-(trifluoromethyl)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[2-fluoro-3-(trifluoromethyl)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[2-fluoro-3-(trifluoromethyl)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid is Cc1ccc(Cn2c(Nc3cccc(C(F)(F)F)c3F)nc(=O)n(CCC(=O)O)c2=O)cc1.
What is the InChIKey of 3-[4-[2-fluoro-3-(trifluoromethyl)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid?
The InChIKey is UQDNDHAICJQXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N4O4/c1-12-5-7-13(8-6-12)11-29-18(27-19(32)28(20(29)33)10-9-16(30)31)26-15-4-2-3-14(17(15)22)21(23,24)25/h2-8H,9-11H2,1H3,(H,30,31)(H,26,27,32).
What are the key properties of 3-[4-[2-fluoro-3-(trifluoromethyl)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid?
3-[4-[2-fluoro-3-(trifluoromethyl)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid has a molecular weight of 466.39 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-fluoro-3-(trifluoromethyl)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid is sourced from PubChem (CID 130278631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).