4-[2-[(4-fluorophenyl)methoxy]phenyl]-N-[3-(propan-2-ylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine

C26H25FN4O3S — CID 66576676

IUPAC4-[2-[(4-fluorophenyl)methoxy]phenyl]-N-[3-(propan-2-ylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine
SMILESCC(C)S(=O)(=O)Cc1cccc(Nc2ncnc(-c3ccccc3OCc3ccc(F)cc3)n2)c1
InChIInChI=1S/C26H25FN4O3S/c1-18(2)35(32,33)16-20-6-5-7-22(14-20)30-26-29-17-28-25(31-26)23-8-3-4-9-24(23)34-15-19-10-12-21(27)13-11-19/h3-14,17-18H,15-16H2,1-2H3,(H,28,29,30,31)
InChIKeyGMVOKPRDIGWKDS-UHFFFAOYSA-N
MW492.58 g/mol
LogP5.32
Rot. Bonds9

About 4-[2-[(4-fluorophenyl)methoxy]phenyl]-N-[3-(propan-2-ylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine

4-[2-[(4-fluorophenyl)methoxy]phenyl]-N-[3-(propan-2-ylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine (PubChem CID 66576676) has the molecular formula C26H25FN4O3S and a molecular weight of 492.58 g/mol. Its IUPAC name is 4-[2-[(4-fluorophenyl)methoxy]phenyl]-N-[3-(propan-2-ylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[2-[(4-fluorophenyl)methoxy]phenyl]-N-[3-(propan-2-ylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine
PubChem CID66576676
Molecular FormulaC26H25FN4O3S
Molecular Weight492.58 g/mol
Exact Mass492.16
IUPAC Name4-[2-[(4-fluorophenyl)methoxy]phenyl]-N-[3-(propan-2-ylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine
SMILESCC(C)S(=O)(=O)Cc1cccc(Nc2ncnc(-c3ccccc3OCc3ccc(F)cc3)n2)c1
InChIInChI=1S/C26H25FN4O3S/c1-18(2)35(32,33)16-20-6-5-7-22(14-20)30-26-29-17-28-25(31-26)23-8-3-4-9-24(23)34-15-19-10-12-21(27)13-11-19/h3-14,17-18H,15-16H2,1-2H3,(H,28,29,30,31)
InChIKeyGMVOKPRDIGWKDS-UHFFFAOYSA-N
XLogP5.32
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.58
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-fluorophenyl)methoxy]phenyl]-N-[3-(propan-2-ylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine?
The IUPAC name of 4-[2-[(4-fluorophenyl)methoxy]phenyl]-N-[3-(propan-2-ylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine (CID 66576676) is 4-[2-[(4-fluorophenyl)methoxy]phenyl]-N-[3-(propan-2-ylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-[2-[(4-fluorophenyl)methoxy]phenyl]-N-[3-(propan-2-ylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[2-[(4-fluorophenyl)methoxy]phenyl]-N-[3-(propan-2-ylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine is CC(C)S(=O)(=O)Cc1cccc(Nc2ncnc(-c3ccccc3OCc3ccc(F)cc3)n2)c1.
What is the InChIKey of 4-[2-[(4-fluorophenyl)methoxy]phenyl]-N-[3-(propan-2-ylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine?
The InChIKey is GMVOKPRDIGWKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O3S/c1-18(2)35(32,33)16-20-6-5-7-22(14-20)30-26-29-17-28-25(31-26)23-8-3-4-9-24(23)34-15-19-10-12-21(27)13-11-19/h3-14,17-18H,15-16H2,1-2H3,(H,28,29,30,31).
What are the key properties of 4-[2-[(4-fluorophenyl)methoxy]phenyl]-N-[3-(propan-2-ylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine?
4-[2-[(4-fluorophenyl)methoxy]phenyl]-N-[3-(propan-2-ylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine has a molecular weight of 492.58 g/mol, XLogP of 5.32, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-fluorophenyl)methoxy]phenyl]-N-[3-(propan-2-ylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 66576676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).