methyl 4-[[4-(2-fluoroanilino)-6-(2-methylpiperidin-1-yl)-1,3,5-triazin-2-yl]oxy]benzoate

C23H24FN5O3 — CID 6620861

IUPACmethyl 4-[[4-(2-fluoroanilino)-6-(2-methylpiperidin-1-yl)-1,3,5-triazin-2-yl]oxy]benzoate
SMILESCOC(=O)c1ccc(Oc2nc(Nc3ccccc3F)nc(N3CCCCC3C)n2)cc1
InChIInChI=1S/C23H24FN5O3/c1-15-7-5-6-14-29(15)22-26-21(25-19-9-4-3-8-18(19)24)27-23(28-22)32-17-12-10-16(11-13-17)20(30)31-2/h3-4,8-13,15H,5-7,14H2,1-2H3,(H,25,26,27,28)
InChIKeyCRDKXJSSCKHUKK-UHFFFAOYSA-N
MW437.48 g/mol
LogP4.71
Rot. Bonds6

About methyl 4-[[4-(2-fluoroanilino)-6-(2-methylpiperidin-1-yl)-1,3,5-triazin-2-yl]oxy]benzoate

methyl 4-[[4-(2-fluoroanilino)-6-(2-methylpiperidin-1-yl)-1,3,5-triazin-2-yl]oxy]benzoate (PubChem CID 6620861) has the molecular formula C23H24FN5O3 and a molecular weight of 437.48 g/mol. Its IUPAC name is methyl 4-[[4-(2-fluoroanilino)-6-(2-methylpiperidin-1-yl)-1,3,5-triazin-2-yl]oxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(2-fluoroanilino)-6-(2-methylpiperidin-1-yl)-1,3,5-triazin-2-yl]oxy]benzoate
PubChem CID6620861
Molecular FormulaC23H24FN5O3
Molecular Weight437.48 g/mol
Exact Mass437.19
IUPAC Namemethyl 4-[[4-(2-fluoroanilino)-6-(2-methylpiperidin-1-yl)-1,3,5-triazin-2-yl]oxy]benzoate
SMILESCOC(=O)c1ccc(Oc2nc(Nc3ccccc3F)nc(N3CCCCC3C)n2)cc1
InChIInChI=1S/C23H24FN5O3/c1-15-7-5-6-14-29(15)22-26-21(25-19-9-4-3-8-18(19)24)27-23(28-22)32-17-12-10-16(11-13-17)20(30)31-2/h3-4,8-13,15H,5-7,14H2,1-2H3,(H,25,26,27,28)
InChIKeyCRDKXJSSCKHUKK-UHFFFAOYSA-N
XLogP4.71
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[4-(2-fluoroanilino)-6-(2-methylpiperidin-1-yl)-1,3,5-triazin-2-yl]oxy]benzoate 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 methyl 4-[[4-(2-fluoroanilino)-6-(2-methylpiperidin-1-yl)-1,3,5-triazin-2-yl]oxy]benzoate?
The IUPAC name of methyl 4-[[4-(2-fluoroanilino)-6-(2-methylpiperidin-1-yl)-1,3,5-triazin-2-yl]oxy]benzoate (CID 6620861) is methyl 4-[[4-(2-fluoroanilino)-6-(2-methylpiperidin-1-yl)-1,3,5-triazin-2-yl]oxy]benzoate.
What is the SMILES notation for methyl 4-[[4-(2-fluoroanilino)-6-(2-methylpiperidin-1-yl)-1,3,5-triazin-2-yl]oxy]benzoate?
The canonical SMILES for methyl 4-[[4-(2-fluoroanilino)-6-(2-methylpiperidin-1-yl)-1,3,5-triazin-2-yl]oxy]benzoate is COC(=O)c1ccc(Oc2nc(Nc3ccccc3F)nc(N3CCCCC3C)n2)cc1.
What is the InChIKey of methyl 4-[[4-(2-fluoroanilino)-6-(2-methylpiperidin-1-yl)-1,3,5-triazin-2-yl]oxy]benzoate?
The InChIKey is CRDKXJSSCKHUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O3/c1-15-7-5-6-14-29(15)22-26-21(25-19-9-4-3-8-18(19)24)27-23(28-22)32-17-12-10-16(11-13-17)20(30)31-2/h3-4,8-13,15H,5-7,14H2,1-2H3,(H,25,26,27,28).
What are the key properties of methyl 4-[[4-(2-fluoroanilino)-6-(2-methylpiperidin-1-yl)-1,3,5-triazin-2-yl]oxy]benzoate?
methyl 4-[[4-(2-fluoroanilino)-6-(2-methylpiperidin-1-yl)-1,3,5-triazin-2-yl]oxy]benzoate has a molecular weight of 437.48 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(2-fluoroanilino)-6-(2-methylpiperidin-1-yl)-1,3,5-triazin-2-yl]oxy]benzoate is sourced from PubChem (CID 6620861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).