4-[2-[3,5-dichloro-2-[[N-methyl-3-(trifluoromethyl)anilino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid

C23H19Cl2F3N2O3 — CID 58215919

About 4-[2-[3,5-dichloro-2-[[N-methyl-3-(trifluoromethyl)anilino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid

4-[2-[3,5-dichloro-2-[[N-methyl-3-(trifluoromethyl)anilino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid (PubChem CID 58215919) has the molecular formula C23H19Cl2F3N2O3 and a molecular weight of 499.32 g/mol. Its IUPAC name is 4-[2-[3,5-dichloro-2-[[N-methyl-3-(trifluoromethyl)anilino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[3,5-dichloro-2-[[N-methyl-3-(trifluoromethyl)anilino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid
• PubChem CID: 58215919
• Molecular Formula: C23H19Cl2F3N2O3
• Molecular Weight: 499.32 g/mol
• Exact Mass: 498.07
• IUPAC Name: 4-[2-[3,5-dichloro-2-[[N-methyl-3-(trifluoromethyl)anilino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid
• SMILES: CN(Cc1c(Cl)cc(Cl)c(=O)n1CCc1ccc(C(=O)O)cc1)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C23H19Cl2F3N2O3/c1-29(17-4-2-3-16(11-17)23(26,27)28)13-20-18(24)12-19(25)21(31)30(20)10-9-14-5-7-15(8-6-14)22(32)33/h2-8,11-12H,9-10,13H2,1H3,(H,32,33)
• InChIKey: JTYKRVOYUAKIOY-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 62.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.32
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3,5-dichloro-2-[[N-methyl-3-(trifluoromethyl)anilino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid?

The IUPAC name of 4-[2-[3,5-dichloro-2-[[N-methyl-3-(trifluoromethyl)anilino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid (CID 58215919) is 4-[2-[3,5-dichloro-2-[[N-methyl-3-(trifluoromethyl)anilino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid.

What is the SMILES notation for 4-[2-[3,5-dichloro-2-[[N-methyl-3-(trifluoromethyl)anilino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid?

The canonical SMILES for 4-[2-[3,5-dichloro-2-[[N-methyl-3-(trifluoromethyl)anilino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid is CN(Cc1c(Cl)cc(Cl)c(=O)n1CCc1ccc(C(=O)O)cc1)c1cccc(C(F)(F)F)c1.

What is the InChIKey of 4-[2-[3,5-dichloro-2-[[N-methyl-3-(trifluoromethyl)anilino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid?

The InChIKey is JTYKRVOYUAKIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2F3N2O3/c1-29(17-4-2-3-16(11-17)23(26,27)28)13-20-18(24)12-19(25)21(31)30(20)10-9-14-5-7-15(8-6-14)22(32)33/h2-8,11-12H,9-10,13H2,1H3,(H,32,33).

What are the key properties of 4-[2-[3,5-dichloro-2-[[N-methyl-3-(trifluoromethyl)anilino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid?

4-[2-[3,5-dichloro-2-[[N-methyl-3-(trifluoromethyl)anilino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid has a molecular weight of 499.32 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[3,5-dichloro-2-[[N-methyl-3-(trifluoromethyl)anilino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid is sourced from PubChem (CID 58215919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).