4-[3-(methylsulfonylmethyl)phenyl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine

C20H16F6N4O3S — CID 58039346

IUPAC4-[3-(methylsulfonylmethyl)phenyl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
SMILESCS(=O)(=O)Cc1cccc(-c2nc(Nc3cccc(C(F)(F)F)c3)nc(OCC(F)(F)F)n2)c1
InChIInChI=1S/C20H16F6N4O3S/c1-34(31,32)10-12-4-2-5-13(8-12)16-28-17(30-18(29-16)33-11-19(21,22)23)27-15-7-3-6-14(9-15)20(24,25)26/h2-9H,10-11H2,1H3,(H,27,28,29,30)
InChIKeyULLBBUUNHXYQDY-UHFFFAOYSA-N
MW506.43 g/mol
LogP4.79
Rot. Bonds7

About 4-[3-(methylsulfonylmethyl)phenyl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine

4-[3-(methylsulfonylmethyl)phenyl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine (PubChem CID 58039346) has the molecular formula C20H16F6N4O3S and a molecular weight of 506.43 g/mol. Its IUPAC name is 4-[3-(methylsulfonylmethyl)phenyl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[3-(methylsulfonylmethyl)phenyl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
PubChem CID58039346
Molecular FormulaC20H16F6N4O3S
Molecular Weight506.43 g/mol
Exact Mass506.08
IUPAC Name4-[3-(methylsulfonylmethyl)phenyl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
SMILESCS(=O)(=O)Cc1cccc(-c2nc(Nc3cccc(C(F)(F)F)c3)nc(OCC(F)(F)F)n2)c1
InChIInChI=1S/C20H16F6N4O3S/c1-34(31,32)10-12-4-2-5-13(8-12)16-28-17(30-18(29-16)33-11-19(21,22)23)27-15-7-3-6-14(9-15)20(24,25)26/h2-9H,10-11H2,1H3,(H,27,28,29,30)
InChIKeyULLBBUUNHXYQDY-UHFFFAOYSA-N
XLogP4.79
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.43
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(methylsulfonylmethyl)phenyl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine?
The IUPAC name of 4-[3-(methylsulfonylmethyl)phenyl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine (CID 58039346) is 4-[3-(methylsulfonylmethyl)phenyl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-[3-(methylsulfonylmethyl)phenyl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[3-(methylsulfonylmethyl)phenyl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine is CS(=O)(=O)Cc1cccc(-c2nc(Nc3cccc(C(F)(F)F)c3)nc(OCC(F)(F)F)n2)c1.
What is the InChIKey of 4-[3-(methylsulfonylmethyl)phenyl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine?
The InChIKey is ULLBBUUNHXYQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F6N4O3S/c1-34(31,32)10-12-4-2-5-13(8-12)16-28-17(30-18(29-16)33-11-19(21,22)23)27-15-7-3-6-14(9-15)20(24,25)26/h2-9H,10-11H2,1H3,(H,27,28,29,30).
What are the key properties of 4-[3-(methylsulfonylmethyl)phenyl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine?
4-[3-(methylsulfonylmethyl)phenyl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine has a molecular weight of 506.43 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(methylsulfonylmethyl)phenyl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 58039346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).