2-[[4-(4-chloro-3-fluorophenyl)-6-(4-ethoxypiperidin-1-yl)-1,3,5-triazin-2-yl]oxy]-2-methylpropanoic acid

C20H24ClFN4O4 — CID 58134430

IUPAC2-[[4-(4-chloro-3-fluorophenyl)-6-(4-ethoxypiperidin-1-yl)-1,3,5-triazin-2-yl]oxy]-2-methylpropanoic acid
SMILESCCOC1CCN(c2nc(OC(C)(C)C(=O)O)nc(-c3ccc(Cl)c(F)c3)n2)CC1
InChIInChI=1S/C20H24ClFN4O4/c1-4-29-13-7-9-26(10-8-13)18-23-16(12-5-6-14(21)15(22)11-12)24-19(25-18)30-20(2,3)17(27)28/h5-6,11,13H,4,7-10H2,1-3H3,(H,27,28)
InChIKeyVFRBIHLVTSVWRB-UHFFFAOYSA-N
MW438.89 g/mol
LogP3.58
Rot. Bonds7

About 2-[[4-(4-chloro-3-fluorophenyl)-6-(4-ethoxypiperidin-1-yl)-1,3,5-triazin-2-yl]oxy]-2-methylpropanoic acid

2-[[4-(4-chloro-3-fluorophenyl)-6-(4-ethoxypiperidin-1-yl)-1,3,5-triazin-2-yl]oxy]-2-methylpropanoic acid (PubChem CID 58134430) has the molecular formula C20H24ClFN4O4 and a molecular weight of 438.89 g/mol. Its IUPAC name is 2-[[4-(4-chloro-3-fluorophenyl)-6-(4-ethoxypiperidin-1-yl)-1,3,5-triazin-2-yl]oxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[4-(4-chloro-3-fluorophenyl)-6-(4-ethoxypiperidin-1-yl)-1,3,5-triazin-2-yl]oxy]-2-methylpropanoic acid
PubChem CID58134430
Molecular FormulaC20H24ClFN4O4
Molecular Weight438.89 g/mol
Exact Mass438.15
IUPAC Name2-[[4-(4-chloro-3-fluorophenyl)-6-(4-ethoxypiperidin-1-yl)-1,3,5-triazin-2-yl]oxy]-2-methylpropanoic acid
SMILESCCOC1CCN(c2nc(OC(C)(C)C(=O)O)nc(-c3ccc(Cl)c(F)c3)n2)CC1
InChIInChI=1S/C20H24ClFN4O4/c1-4-29-13-7-9-26(10-8-13)18-23-16(12-5-6-14(21)15(22)11-12)24-19(25-18)30-20(2,3)17(27)28/h5-6,11,13H,4,7-10H2,1-3H3,(H,27,28)
InChIKeyVFRBIHLVTSVWRB-UHFFFAOYSA-N
XLogP3.58
TPSA97.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.89
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chloro-3-fluorophenyl)-6-(4-ethoxypiperidin-1-yl)-1,3,5-triazin-2-yl]oxy]-2-methylpropanoic acid?
The IUPAC name of 2-[[4-(4-chloro-3-fluorophenyl)-6-(4-ethoxypiperidin-1-yl)-1,3,5-triazin-2-yl]oxy]-2-methylpropanoic acid (CID 58134430) is 2-[[4-(4-chloro-3-fluorophenyl)-6-(4-ethoxypiperidin-1-yl)-1,3,5-triazin-2-yl]oxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[4-(4-chloro-3-fluorophenyl)-6-(4-ethoxypiperidin-1-yl)-1,3,5-triazin-2-yl]oxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[[4-(4-chloro-3-fluorophenyl)-6-(4-ethoxypiperidin-1-yl)-1,3,5-triazin-2-yl]oxy]-2-methylpropanoic acid is CCOC1CCN(c2nc(OC(C)(C)C(=O)O)nc(-c3ccc(Cl)c(F)c3)n2)CC1.
What is the InChIKey of 2-[[4-(4-chloro-3-fluorophenyl)-6-(4-ethoxypiperidin-1-yl)-1,3,5-triazin-2-yl]oxy]-2-methylpropanoic acid?
The InChIKey is VFRBIHLVTSVWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClFN4O4/c1-4-29-13-7-9-26(10-8-13)18-23-16(12-5-6-14(21)15(22)11-12)24-19(25-18)30-20(2,3)17(27)28/h5-6,11,13H,4,7-10H2,1-3H3,(H,27,28).
What are the key properties of 2-[[4-(4-chloro-3-fluorophenyl)-6-(4-ethoxypiperidin-1-yl)-1,3,5-triazin-2-yl]oxy]-2-methylpropanoic acid?
2-[[4-(4-chloro-3-fluorophenyl)-6-(4-ethoxypiperidin-1-yl)-1,3,5-triazin-2-yl]oxy]-2-methylpropanoic acid has a molecular weight of 438.89 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chloro-3-fluorophenyl)-6-(4-ethoxypiperidin-1-yl)-1,3,5-triazin-2-yl]oxy]-2-methylpropanoic acid is sourced from PubChem (CID 58134430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).