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

C25H23F2N5O2S — CID 71618467

IUPAC4-[4-fluoro-2-[1-(4-fluorophenyl)ethoxy]phenyl]-N-[3-[(methylsulfonimidoyl)methyl]phenyl]-1,3,5-triazin-2-amine
SMILES[H]N=S(C)(=O)Cc1cccc(Nc2ncnc(-c3ccc(F)cc3OC(C)c3ccc(F)cc3)n2)c1
InChIInChI=1S/C25H23F2N5O2S/c1-16(18-6-8-19(26)9-7-18)34-23-13-20(27)10-11-22(23)24-29-15-30-25(32-24)31-21-5-3-4-17(12-21)14-35(2,28)33/h3-13,15-16,28H,14H2,1-2H3,(H,29,30,31,32)
InChIKeyVNHDYKMEDVFEBK-UHFFFAOYSA-N
MW495.56 g/mol
LogP5.88
Rot. Bonds8

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

4-[4-fluoro-2-[1-(4-fluorophenyl)ethoxy]phenyl]-N-[3-[(methylsulfonimidoyl)methyl]phenyl]-1,3,5-triazin-2-amine (PubChem CID 71618467) has the molecular formula C25H23F2N5O2S and a molecular weight of 495.56 g/mol. Its IUPAC name is 4-[4-fluoro-2-[1-(4-fluorophenyl)ethoxy]phenyl]-N-[3-[(methylsulfonimidoyl)methyl]phenyl]-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[4-fluoro-2-[1-(4-fluorophenyl)ethoxy]phenyl]-N-[3-[(methylsulfonimidoyl)methyl]phenyl]-1,3,5-triazin-2-amine
PubChem CID71618467
Molecular FormulaC25H23F2N5O2S
Molecular Weight495.56 g/mol
Exact Mass495.15
IUPAC Name4-[4-fluoro-2-[1-(4-fluorophenyl)ethoxy]phenyl]-N-[3-[(methylsulfonimidoyl)methyl]phenyl]-1,3,5-triazin-2-amine
SMILES[H]N=S(C)(=O)Cc1cccc(Nc2ncnc(-c3ccc(F)cc3OC(C)c3ccc(F)cc3)n2)c1
InChIInChI=1S/C25H23F2N5O2S/c1-16(18-6-8-19(26)9-7-18)34-23-13-20(27)10-11-22(23)24-29-15-30-25(32-24)31-21-5-3-4-17(12-21)14-35(2,28)33/h3-13,15-16,28H,14H2,1-2H3,(H,29,30,31,32)
InChIKeyVNHDYKMEDVFEBK-UHFFFAOYSA-N
XLogP5.88
TPSA100.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.56
LogP ≤ 55.88
H-Bond Donors ≤ 52
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-[(methylsulfonimidoyl)methyl]phenyl]-1,3,5-triazin-2-amine?
The IUPAC name of 4-[4-fluoro-2-[1-(4-fluorophenyl)ethoxy]phenyl]-N-[3-[(methylsulfonimidoyl)methyl]phenyl]-1,3,5-triazin-2-amine (CID 71618467) is 4-[4-fluoro-2-[1-(4-fluorophenyl)ethoxy]phenyl]-N-[3-[(methylsulfonimidoyl)methyl]phenyl]-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-[4-fluoro-2-[1-(4-fluorophenyl)ethoxy]phenyl]-N-[3-[(methylsulfonimidoyl)methyl]phenyl]-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[4-fluoro-2-[1-(4-fluorophenyl)ethoxy]phenyl]-N-[3-[(methylsulfonimidoyl)methyl]phenyl]-1,3,5-triazin-2-amine is [H]N=S(C)(=O)Cc1cccc(Nc2ncnc(-c3ccc(F)cc3OC(C)c3ccc(F)cc3)n2)c1.
What is the InChIKey of 4-[4-fluoro-2-[1-(4-fluorophenyl)ethoxy]phenyl]-N-[3-[(methylsulfonimidoyl)methyl]phenyl]-1,3,5-triazin-2-amine?
The InChIKey is VNHDYKMEDVFEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N5O2S/c1-16(18-6-8-19(26)9-7-18)34-23-13-20(27)10-11-22(23)24-29-15-30-25(32-24)31-21-5-3-4-17(12-21)14-35(2,28)33/h3-13,15-16,28H,14H2,1-2H3,(H,29,30,31,32).
What are the key properties of 4-[4-fluoro-2-[1-(4-fluorophenyl)ethoxy]phenyl]-N-[3-[(methylsulfonimidoyl)methyl]phenyl]-1,3,5-triazin-2-amine?
4-[4-fluoro-2-[1-(4-fluorophenyl)ethoxy]phenyl]-N-[3-[(methylsulfonimidoyl)methyl]phenyl]-1,3,5-triazin-2-amine has a molecular weight of 495.56 g/mol, XLogP of 5.88, 8 rotatable bonds, 2 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-[(methylsulfonimidoyl)methyl]phenyl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 71618467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).