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

C25H29FN4O3S — CID 66575735

IUPAC4-[2-(2-cyclohexylethoxy)-4-fluorophenyl]-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine
SMILESCS(=O)(=O)Cc1cccc(Nc2ncnc(-c3ccc(F)cc3OCCC3CCCCC3)n2)c1
InChIInChI=1S/C25H29FN4O3S/c1-34(31,32)16-19-8-5-9-21(14-19)29-25-28-17-27-24(30-25)22-11-10-20(26)15-23(22)33-13-12-18-6-3-2-4-7-18/h5,8-11,14-15,17-18H,2-4,6-7,12-13,16H2,1H3,(H,27,28,29,30)
InChIKeyDQFCUDDXISXZON-UHFFFAOYSA-N
MW484.60 g/mol
LogP5.32
Rot. Bonds9

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

4-[2-(2-cyclohexylethoxy)-4-fluorophenyl]-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine (PubChem CID 66575735) has the molecular formula C25H29FN4O3S and a molecular weight of 484.60 g/mol. Its IUPAC name is 4-[2-(2-cyclohexylethoxy)-4-fluorophenyl]-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[2-(2-cyclohexylethoxy)-4-fluorophenyl]-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine
PubChem CID66575735
Molecular FormulaC25H29FN4O3S
Molecular Weight484.60 g/mol
Exact Mass484.19
IUPAC Name4-[2-(2-cyclohexylethoxy)-4-fluorophenyl]-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine
SMILESCS(=O)(=O)Cc1cccc(Nc2ncnc(-c3ccc(F)cc3OCCC3CCCCC3)n2)c1
InChIInChI=1S/C25H29FN4O3S/c1-34(31,32)16-19-8-5-9-21(14-19)29-25-28-17-27-24(30-25)22-11-10-20(26)15-23(22)33-13-12-18-6-3-2-4-7-18/h5,8-11,14-15,17-18H,2-4,6-7,12-13,16H2,1H3,(H,27,28,29,30)
InChIKeyDQFCUDDXISXZON-UHFFFAOYSA-N
XLogP5.32
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.60
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-(2-cyclohexylethoxy)-4-fluorophenyl]-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine?
The IUPAC name of 4-[2-(2-cyclohexylethoxy)-4-fluorophenyl]-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine (CID 66575735) is 4-[2-(2-cyclohexylethoxy)-4-fluorophenyl]-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-[2-(2-cyclohexylethoxy)-4-fluorophenyl]-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[2-(2-cyclohexylethoxy)-4-fluorophenyl]-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine is CS(=O)(=O)Cc1cccc(Nc2ncnc(-c3ccc(F)cc3OCCC3CCCCC3)n2)c1.
What is the InChIKey of 4-[2-(2-cyclohexylethoxy)-4-fluorophenyl]-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine?
The InChIKey is DQFCUDDXISXZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O3S/c1-34(31,32)16-19-8-5-9-21(14-19)29-25-28-17-27-24(30-25)22-11-10-20(26)15-23(22)33-13-12-18-6-3-2-4-7-18/h5,8-11,14-15,17-18H,2-4,6-7,12-13,16H2,1H3,(H,27,28,29,30).
What are the key properties of 4-[2-(2-cyclohexylethoxy)-4-fluorophenyl]-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine?
4-[2-(2-cyclohexylethoxy)-4-fluorophenyl]-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine has a molecular weight of 484.60 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-(2-cyclohexylethoxy)-4-fluorophenyl]-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 66575735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).