1-[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea

C21H23FN8O3S — CID 155517622

IUPAC1-[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea
SMILESNS(=O)(=O)c1ccc(NC(=O)Nc2nc(Nc3ccc(F)cc3)nc(N3CCCCC3)n2)cc1
InChIInChI=1S/C21H23FN8O3S/c22-14-4-6-15(7-5-14)24-18-26-19(28-20(27-18)30-12-2-1-3-13-30)29-21(31)25-16-8-10-17(11-9-16)34(23,32)33/h4-11H,1-3,12-13H2,(H2,23,32,33)(H3,24,25,26,27,28,29,31)
InChIKeyDERDFRADKKOEOX-UHFFFAOYSA-N
MW486.53 g/mol
LogP3.04
Rot. Bonds6

About 1-[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea

1-[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea (PubChem CID 155517622) has the molecular formula C21H23FN8O3S and a molecular weight of 486.53 g/mol. Its IUPAC name is 1-[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea.

Molecular Properties

Compound Name1-[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea
PubChem CID155517622
Molecular FormulaC21H23FN8O3S
Molecular Weight486.53 g/mol
Exact Mass486.16
IUPAC Name1-[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea
SMILESNS(=O)(=O)c1ccc(NC(=O)Nc2nc(Nc3ccc(F)cc3)nc(N3CCCCC3)n2)cc1
InChIInChI=1S/C21H23FN8O3S/c22-14-4-6-15(7-5-14)24-18-26-19(28-20(27-18)30-12-2-1-3-13-30)29-21(31)25-16-8-10-17(11-9-16)34(23,32)33/h4-11H,1-3,12-13H2,(H2,23,32,33)(H3,24,25,26,27,28,29,31)
InChIKeyDERDFRADKKOEOX-UHFFFAOYSA-N
XLogP3.04
TPSA155.23 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.53
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea?
The IUPAC name of 1-[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea (CID 155517622) is 1-[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea.
What is the SMILES notation for 1-[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea?
The canonical SMILES for 1-[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea is NS(=O)(=O)c1ccc(NC(=O)Nc2nc(Nc3ccc(F)cc3)nc(N3CCCCC3)n2)cc1.
What is the InChIKey of 1-[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea?
The InChIKey is DERDFRADKKOEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN8O3S/c22-14-4-6-15(7-5-14)24-18-26-19(28-20(27-18)30-12-2-1-3-13-30)29-21(31)25-16-8-10-17(11-9-16)34(23,32)33/h4-11H,1-3,12-13H2,(H2,23,32,33)(H3,24,25,26,27,28,29,31).
What are the key properties of 1-[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea?
1-[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea has a molecular weight of 486.53 g/mol, XLogP of 3.04, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea is sourced from PubChem (CID 155517622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).