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

C25H20F4N4O3S — CID 66575811

IUPAC4-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine
SMILESCS(=O)(=O)Cc1cccc(Nc2ncnc(-c3ccc(F)cc3OCc3cccc(C(F)(F)F)c3)n2)c1
InChIInChI=1S/C25H20F4N4O3S/c1-37(34,35)14-17-5-3-7-20(11-17)32-24-31-15-30-23(33-24)21-9-8-19(26)12-22(21)36-13-16-4-2-6-18(10-16)25(27,28)29/h2-12,15H,13-14H2,1H3,(H,30,31,32,33)
InChIKeyLHEDETRRIJTKNJ-UHFFFAOYSA-N
MW532.52 g/mol
LogP5.56
Rot. Bonds8

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

4-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine (PubChem CID 66575811) has the molecular formula C25H20F4N4O3S and a molecular weight of 532.52 g/mol. Its IUPAC name is 4-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine
PubChem CID66575811
Molecular FormulaC25H20F4N4O3S
Molecular Weight532.52 g/mol
Exact Mass532.12
IUPAC Name4-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine
SMILESCS(=O)(=O)Cc1cccc(Nc2ncnc(-c3ccc(F)cc3OCc3cccc(C(F)(F)F)c3)n2)c1
InChIInChI=1S/C25H20F4N4O3S/c1-37(34,35)14-17-5-3-7-20(11-17)32-24-31-15-30-23(33-24)21-9-8-19(26)12-22(21)36-13-16-4-2-6-18(10-16)25(27,28)29/h2-12,15H,13-14H2,1H3,(H,30,31,32,33)
InChIKeyLHEDETRRIJTKNJ-UHFFFAOYSA-N
XLogP5.56
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.52
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine?
The IUPAC name of 4-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine (CID 66575811) is 4-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine is CS(=O)(=O)Cc1cccc(Nc2ncnc(-c3ccc(F)cc3OCc3cccc(C(F)(F)F)c3)n2)c1.
What is the InChIKey of 4-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine?
The InChIKey is LHEDETRRIJTKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F4N4O3S/c1-37(34,35)14-17-5-3-7-20(11-17)32-24-31-15-30-23(33-24)21-9-8-19(26)12-22(21)36-13-16-4-2-6-18(10-16)25(27,28)29/h2-12,15H,13-14H2,1H3,(H,30,31,32,33).
What are the key properties of 4-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine?
4-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine has a molecular weight of 532.52 g/mol, XLogP of 5.56, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 66575811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).