4-N-[[3-(4-methylsulfonylpiperazin-1-yl)phenyl]methyl]-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine

C24H25F6N7O3S — CID 58039373

IUPAC4-N-[[3-(4-methylsulfonylpiperazin-1-yl)phenyl]methyl]-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
SMILESCS(=O)(=O)N1CCN(c2cccc(CNc3nc(Nc4cccc(C(F)(F)F)c4)nc(OCC(F)(F)F)n3)c2)CC1
InChIInChI=1S/C24H25F6N7O3S/c1-41(38,39)37-10-8-36(9-11-37)19-7-2-4-16(12-19)14-31-20-33-21(35-22(34-20)40-15-23(25,26)27)32-18-6-3-5-17(13-18)24(28,29)30/h2-7,12-13H,8-11,14-15H2,1H3,(H2,31,32,33,34,35)
InChIKeyRAIAJTQMBZFDCE-UHFFFAOYSA-N
MW605.57 g/mol
LogP4.27
Rot. Bonds9

About 4-N-[[3-(4-methylsulfonylpiperazin-1-yl)phenyl]methyl]-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine

4-N-[[3-(4-methylsulfonylpiperazin-1-yl)phenyl]methyl]-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine (PubChem CID 58039373) has the molecular formula C24H25F6N7O3S and a molecular weight of 605.57 g/mol. Its IUPAC name is 4-N-[[3-(4-methylsulfonylpiperazin-1-yl)phenyl]methyl]-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-N-[[3-(4-methylsulfonylpiperazin-1-yl)phenyl]methyl]-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
PubChem CID58039373
Molecular FormulaC24H25F6N7O3S
Molecular Weight605.57 g/mol
Exact Mass605.16
IUPAC Name4-N-[[3-(4-methylsulfonylpiperazin-1-yl)phenyl]methyl]-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
SMILESCS(=O)(=O)N1CCN(c2cccc(CNc3nc(Nc4cccc(C(F)(F)F)c4)nc(OCC(F)(F)F)n3)c2)CC1
InChIInChI=1S/C24H25F6N7O3S/c1-41(38,39)37-10-8-36(9-11-37)19-7-2-4-16(12-19)14-31-20-33-21(35-22(34-20)40-15-23(25,26)27)32-18-6-3-5-17(13-18)24(28,29)30/h2-7,12-13H,8-11,14-15H2,1H3,(H2,31,32,33,34,35)
InChIKeyRAIAJTQMBZFDCE-UHFFFAOYSA-N
XLogP4.27
TPSA112.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.57
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-N-[[3-(4-methylsulfonylpiperazin-1-yl)phenyl]methyl]-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-[[3-(4-methylsulfonylpiperazin-1-yl)phenyl]methyl]-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 4-N-[[3-(4-methylsulfonylpiperazin-1-yl)phenyl]methyl]-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine (CID 58039373) is 4-N-[[3-(4-methylsulfonylpiperazin-1-yl)phenyl]methyl]-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 4-N-[[3-(4-methylsulfonylpiperazin-1-yl)phenyl]methyl]-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 4-N-[[3-(4-methylsulfonylpiperazin-1-yl)phenyl]methyl]-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine is CS(=O)(=O)N1CCN(c2cccc(CNc3nc(Nc4cccc(C(F)(F)F)c4)nc(OCC(F)(F)F)n3)c2)CC1.
What is the InChIKey of 4-N-[[3-(4-methylsulfonylpiperazin-1-yl)phenyl]methyl]-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is RAIAJTQMBZFDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F6N7O3S/c1-41(38,39)37-10-8-36(9-11-37)19-7-2-4-16(12-19)14-31-20-33-21(35-22(34-20)40-15-23(25,26)27)32-18-6-3-5-17(13-18)24(28,29)30/h2-7,12-13H,8-11,14-15H2,1H3,(H2,31,32,33,34,35).
What are the key properties of 4-N-[[3-(4-methylsulfonylpiperazin-1-yl)phenyl]methyl]-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine?
4-N-[[3-(4-methylsulfonylpiperazin-1-yl)phenyl]methyl]-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 605.57 g/mol, XLogP of 4.27, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[[3-(4-methylsulfonylpiperazin-1-yl)phenyl]methyl]-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 58039373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).