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

C24H18F4N4O3S — CID 66575973

IUPAC4-[4-fluoro-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine
SMILESCS(=O)(=O)Cc1cccc(Nc2ncnc(-c3ccc(F)cc3OCc3cc(F)c(F)cc3F)n2)c1
InChIInChI=1S/C24H18F4N4O3S/c1-36(33,34)12-14-3-2-4-17(7-14)31-24-30-13-29-23(32-24)18-6-5-16(25)9-22(18)35-11-15-8-20(27)21(28)10-19(15)26/h2-10,13H,11-12H2,1H3,(H,29,30,31,32)
InChIKeyNFCSGUGAJSLLRF-UHFFFAOYSA-N
MW518.49 g/mol
LogP4.96
Rot. Bonds8

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

4-[4-fluoro-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine (PubChem CID 66575973) has the molecular formula C24H18F4N4O3S and a molecular weight of 518.49 g/mol. Its IUPAC name is 4-[4-fluoro-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[4-fluoro-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine
PubChem CID66575973
Molecular FormulaC24H18F4N4O3S
Molecular Weight518.49 g/mol
Exact Mass518.10
IUPAC Name4-[4-fluoro-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine
SMILESCS(=O)(=O)Cc1cccc(Nc2ncnc(-c3ccc(F)cc3OCc3cc(F)c(F)cc3F)n2)c1
InChIInChI=1S/C24H18F4N4O3S/c1-36(33,34)12-14-3-2-4-17(7-14)31-24-30-13-29-23(32-24)18-6-5-16(25)9-22(18)35-11-15-8-20(27)21(28)10-19(15)26/h2-10,13H,11-12H2,1H3,(H,29,30,31,32)
InChIKeyNFCSGUGAJSLLRF-UHFFFAOYSA-N
XLogP4.96
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.49
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine?
The IUPAC name of 4-[4-fluoro-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine (CID 66575973) is 4-[4-fluoro-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-[4-fluoro-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[4-fluoro-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine is CS(=O)(=O)Cc1cccc(Nc2ncnc(-c3ccc(F)cc3OCc3cc(F)c(F)cc3F)n2)c1.
What is the InChIKey of 4-[4-fluoro-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine?
The InChIKey is NFCSGUGAJSLLRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F4N4O3S/c1-36(33,34)12-14-3-2-4-17(7-14)31-24-30-13-29-23(32-24)18-6-5-16(25)9-22(18)35-11-15-8-20(27)21(28)10-19(15)26/h2-10,13H,11-12H2,1H3,(H,29,30,31,32).
What are the key properties of 4-[4-fluoro-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine?
4-[4-fluoro-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine has a molecular weight of 518.49 g/mol, XLogP of 4.96, 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-[(2,4,5-trifluorophenyl)methoxy]phenyl]-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 66575973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).