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

C27H24ClF2N5O6 — CID 121295398

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

3-[3-[(4-chlorophenyl)methyl]-4-[4-[[5-(difluoromethoxy)-2-pyridinyl]oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid (PubChem CID 121295398) has the molecular formula C27H24ClF2N5O6 and a molecular weight of 587.97 g/mol. Its IUPAC name is 3-[3-[(4-chlorophenyl)methyl]-4-[4-[[5-(difluoromethoxy)-2-pyridinyl]oxy]anilino]-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-(difluoromethoxy)-2-pyridinyl]oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid
• PubChem CID: 121295398
• Molecular Formula: C27H24ClF2N5O6
• Molecular Weight: 587.97 g/mol
• Exact Mass: 587.14
• IUPAC Name: 3-[3-[(4-chlorophenyl)methyl]-4-[4-[[5-(difluoromethoxy)-2-pyridinyl]oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid
• SMILES: CC(C)(Cn1c(=O)nc(Nc2ccc(Oc3ccc(OC(F)F)cn3)cc2)n(Cc2ccc(Cl)cc2)c1=O)C(=O)O
• InChI: InChI=1S/C27H24ClF2N5O6/c1-27(2,22(36)37)15-35-25(38)33-24(34(26(35)39)14-16-3-5-17(28)6-4-16)32-18-7-9-19(10-8-18)40-21-12-11-20(13-31-21)41-23(29)30/h3-13,23H,14-15H2,1-2H3,(H,36,37)(H,32,33,38)
• InChIKey: JSNOAMVAKYGROY-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 137.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.97
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-chlorophenyl)methyl]-4-[4-[[5-(difluoromethoxy)-2-pyridinyl]oxy]anilino]-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-(difluoromethoxy)-2-pyridinyl]oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid (CID 121295398) is 3-[3-[(4-chlorophenyl)methyl]-4-[4-[[5-(difluoromethoxy)-2-pyridinyl]oxy]anilino]-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-(difluoromethoxy)-2-pyridinyl]oxy]anilino]-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-(difluoromethoxy)-2-pyridinyl]oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid is CC(C)(Cn1c(=O)nc(Nc2ccc(Oc3ccc(OC(F)F)cn3)cc2)n(Cc2ccc(Cl)cc2)c1=O)C(=O)O.

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

The InChIKey is JSNOAMVAKYGROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF2N5O6/c1-27(2,22(36)37)15-35-25(38)33-24(34(26(35)39)14-16-3-5-17(28)6-4-16)32-18-7-9-19(10-8-18)40-21-12-11-20(13-31-21)41-23(29)30/h3-13,23H,14-15H2,1-2H3,(H,36,37)(H,32,33,38).

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

3-[3-[(4-chlorophenyl)methyl]-4-[4-[[5-(difluoromethoxy)-2-pyridinyl]oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid has a molecular weight of 587.97 g/mol, XLogP of 4.75, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(4-chlorophenyl)methyl]-4-[4-[[5-(difluoromethoxy)-2-pyridinyl]oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 121295398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).