3-[3-[(4-chlorophenyl)methyl]-4-[4-[(5-fluoro-3-pyridinyl)oxy]-3-methylanilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid

C27H25ClFN5O5 — CID 121295561

About 3-[3-[(4-chlorophenyl)methyl]-4-[4-[(5-fluoro-3-pyridinyl)oxy]-3-methylanilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid

3-[3-[(4-chlorophenyl)methyl]-4-[4-[(5-fluoro-3-pyridinyl)oxy]-3-methylanilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid (PubChem CID 121295561) has the molecular formula C27H25ClFN5O5 and a molecular weight of 553.98 g/mol. Its IUPAC name is 3-[3-[(4-chlorophenyl)methyl]-4-[4-[(5-fluoro-3-pyridinyl)oxy]-3-methylanilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[3-[(4-chlorophenyl)methyl]-4-[4-[(5-fluoro-3-pyridinyl)oxy]-3-methylanilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid
• PubChem CID: 121295561
• Molecular Formula: C27H25ClFN5O5
• Molecular Weight: 553.98 g/mol
• Exact Mass: 553.15
• IUPAC Name: 3-[3-[(4-chlorophenyl)methyl]-4-[4-[(5-fluoro-3-pyridinyl)oxy]-3-methylanilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid
• SMILES: Cc1cc(Nc2nc(=O)n(CC(C)(C)C(=O)O)c(=O)n2Cc2ccc(Cl)cc2)ccc1Oc1cncc(F)c1
• InChI: InChI=1S/C27H25ClFN5O5/c1-16-10-20(8-9-22(16)39-21-11-19(29)12-30-13-21)31-24-32-25(37)34(15-27(2,3)23(35)36)26(38)33(24)14-17-4-6-18(28)7-5-17/h4-13H,14-15H2,1-3H3,(H,35,36)(H,31,32,37)
• InChIKey: WZHWWUIQQFQHAG-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 128.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.98
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-chlorophenyl)methyl]-4-[4-[(5-fluoro-3-pyridinyl)oxy]-3-methylanilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid?

The IUPAC name of 3-[3-[(4-chlorophenyl)methyl]-4-[4-[(5-fluoro-3-pyridinyl)oxy]-3-methylanilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid (CID 121295561) is 3-[3-[(4-chlorophenyl)methyl]-4-[4-[(5-fluoro-3-pyridinyl)oxy]-3-methylanilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid.

What is the SMILES notation for 3-[3-[(4-chlorophenyl)methyl]-4-[4-[(5-fluoro-3-pyridinyl)oxy]-3-methylanilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid?

The canonical SMILES for 3-[3-[(4-chlorophenyl)methyl]-4-[4-[(5-fluoro-3-pyridinyl)oxy]-3-methylanilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid is Cc1cc(Nc2nc(=O)n(CC(C)(C)C(=O)O)c(=O)n2Cc2ccc(Cl)cc2)ccc1Oc1cncc(F)c1.

What is the InChIKey of 3-[3-[(4-chlorophenyl)methyl]-4-[4-[(5-fluoro-3-pyridinyl)oxy]-3-methylanilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid?

The InChIKey is WZHWWUIQQFQHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFN5O5/c1-16-10-20(8-9-22(16)39-21-11-19(29)12-30-13-21)31-24-32-25(37)34(15-27(2,3)23(35)36)26(38)33(24)14-17-4-6-18(28)7-5-17/h4-13H,14-15H2,1-3H3,(H,35,36)(H,31,32,37).

What are the key properties of 3-[3-[(4-chlorophenyl)methyl]-4-[4-[(5-fluoro-3-pyridinyl)oxy]-3-methylanilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid?

3-[3-[(4-chlorophenyl)methyl]-4-[4-[(5-fluoro-3-pyridinyl)oxy]-3-methylanilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid has a molecular weight of 553.98 g/mol, XLogP of 4.60, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(4-chlorophenyl)methyl]-4-[4-[(5-fluoro-3-pyridinyl)oxy]-3-methylanilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 121295561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).