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

C25H22F2N4O3S — CID 77146837

IUPAC4-[4-fluoro-2-[1-(4-fluorophenyl)ethoxy]phenyl]-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine
SMILESCC(Oc1cc(F)ccc1-c1ncnc(Nc2cccc(CS(C)(=O)=O)c2)n1)c1ccc(F)cc1
InChIInChI=1S/C25H22F2N4O3S/c1-16(18-6-8-19(26)9-7-18)34-23-13-20(27)10-11-22(23)24-28-15-29-25(31-24)30-21-5-3-4-17(12-21)14-35(2,32)33/h3-13,15-16H,14H2,1-2H3,(H,28,29,30,31)
InChIKeyUXSQBOUNGQDHBH-UHFFFAOYSA-N
MW496.54 g/mol
LogP5.24
Rot. Bonds8

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

4-[4-fluoro-2-[1-(4-fluorophenyl)ethoxy]phenyl]-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine (PubChem CID 77146837) has the molecular formula C25H22F2N4O3S and a molecular weight of 496.54 g/mol. Its IUPAC name is 4-[4-fluoro-2-[1-(4-fluorophenyl)ethoxy]phenyl]-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[4-fluoro-2-[1-(4-fluorophenyl)ethoxy]phenyl]-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine
PubChem CID77146837
Molecular FormulaC25H22F2N4O3S
Molecular Weight496.54 g/mol
Exact Mass496.14
IUPAC Name4-[4-fluoro-2-[1-(4-fluorophenyl)ethoxy]phenyl]-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine
SMILESCC(Oc1cc(F)ccc1-c1ncnc(Nc2cccc(CS(C)(=O)=O)c2)n1)c1ccc(F)cc1
InChIInChI=1S/C25H22F2N4O3S/c1-16(18-6-8-19(26)9-7-18)34-23-13-20(27)10-11-22(23)24-28-15-29-25(31-24)30-21-5-3-4-17(12-21)14-35(2,32)33/h3-13,15-16H,14H2,1-2H3,(H,28,29,30,31)
InChIKeyUXSQBOUNGQDHBH-UHFFFAOYSA-N
XLogP5.24
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.54
LogP ≤ 55.24
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-[1-(4-fluorophenyl)ethoxy]phenyl]-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine?
The IUPAC name of 4-[4-fluoro-2-[1-(4-fluorophenyl)ethoxy]phenyl]-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine (CID 77146837) is 4-[4-fluoro-2-[1-(4-fluorophenyl)ethoxy]phenyl]-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-[4-fluoro-2-[1-(4-fluorophenyl)ethoxy]phenyl]-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[4-fluoro-2-[1-(4-fluorophenyl)ethoxy]phenyl]-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine is CC(Oc1cc(F)ccc1-c1ncnc(Nc2cccc(CS(C)(=O)=O)c2)n1)c1ccc(F)cc1.
What is the InChIKey of 4-[4-fluoro-2-[1-(4-fluorophenyl)ethoxy]phenyl]-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine?
The InChIKey is UXSQBOUNGQDHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N4O3S/c1-16(18-6-8-19(26)9-7-18)34-23-13-20(27)10-11-22(23)24-28-15-29-25(31-24)30-21-5-3-4-17(12-21)14-35(2,32)33/h3-13,15-16H,14H2,1-2H3,(H,28,29,30,31).
What are the key properties of 4-[4-fluoro-2-[1-(4-fluorophenyl)ethoxy]phenyl]-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine?
4-[4-fluoro-2-[1-(4-fluorophenyl)ethoxy]phenyl]-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine has a molecular weight of 496.54 g/mol, XLogP of 5.24, 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-[1-(4-fluorophenyl)ethoxy]phenyl]-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 77146837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).