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

C18H20F6N6O3S — CID 58039303

IUPAC2-N-(1-methylsulfonylpiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
SMILESCS(=O)(=O)N1CCC(Nc2nc(Nc3cccc(C(F)(F)F)c3)nc(OCC(F)(F)F)n2)CC1
InChIInChI=1S/C18H20F6N6O3S/c1-34(31,32)30-7-5-12(6-8-30)25-14-27-15(29-16(28-14)33-10-17(19,20)21)26-13-4-2-3-11(9-13)18(22,23)24/h2-4,9,12H,5-8,10H2,1H3,(H2,25,26,27,28,29)
InChIKeySEGYOXFPDFPNGC-UHFFFAOYSA-N
MW514.45 g/mol
LogP3.41
Rot. Bonds7

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

2-N-(1-methylsulfonylpiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine (PubChem CID 58039303) has the molecular formula C18H20F6N6O3S and a molecular weight of 514.45 g/mol. Its IUPAC name is 2-N-(1-methylsulfonylpiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(1-methylsulfonylpiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
PubChem CID58039303
Molecular FormulaC18H20F6N6O3S
Molecular Weight514.45 g/mol
Exact Mass514.12
IUPAC Name2-N-(1-methylsulfonylpiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
SMILESCS(=O)(=O)N1CCC(Nc2nc(Nc3cccc(C(F)(F)F)c3)nc(OCC(F)(F)F)n2)CC1
InChIInChI=1S/C18H20F6N6O3S/c1-34(31,32)30-7-5-12(6-8-30)25-14-27-15(29-16(28-14)33-10-17(19,20)21)26-13-4-2-3-11(9-13)18(22,23)24/h2-4,9,12H,5-8,10H2,1H3,(H2,25,26,27,28,29)
InChIKeySEGYOXFPDFPNGC-UHFFFAOYSA-N
XLogP3.41
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.45
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[(1,1,1,3,3,3-hexafluoropropan-2-yl)oxy]-N-(4-methylphenyl)-6-(morpholin-4-yl)-1,3,5-triazin-2-amine
CID 1068748
(4,6-Di-morpholin-4-yl-[1,3,5]triazin-2-yl)-(3-trifluoromethyl-phenyl)-amine
CID 1089222
(4-Methoxy-6-piperidin-1-yl-[1,3,5]triazin-2-yl)-m-tolyl-amine
CID 653671
4-[(1,1,1,3,3,3-hexafluoropropan-2-yl)oxy]-N-(4-methylphenyl)-6-(piperidin-1-yl)-1,3,5-triazin-2-amine
CID 1381793
N-Pentyl-6-(2,2,2-trifluoroethoxy)-N'-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 58039693
6-(4-aminopiperidin-1-yl)-2-N,4-N-bis[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 161692830
N-(4-Methylphenyl)-N'-pentyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine
CID 71588868
N-Pentyl-6-(2,2,2-trifluoroethoxy)-N'-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 71588869
N-(3-Methylphenyl)-N'-pentyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine
CID 71588890
6-N-(1-methylpiperidin-4-yl)-2-N,4-N-bis[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine
CID 172470541
N-benzyl-6-(morpholin-4-yl)-N'-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 1124705
N,N-diethyl-6-(4-morpholinyl)-N'-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 1377568

Frequently Asked Questions

What is the IUPAC name of 2-N-(1-methylsulfonylpiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(1-methylsulfonylpiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine (CID 58039303) is 2-N-(1-methylsulfonylpiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(1-methylsulfonylpiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(1-methylsulfonylpiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine is CS(=O)(=O)N1CCC(Nc2nc(Nc3cccc(C(F)(F)F)c3)nc(OCC(F)(F)F)n2)CC1.
What is the InChIKey of 2-N-(1-methylsulfonylpiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is SEGYOXFPDFPNGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F6N6O3S/c1-34(31,32)30-7-5-12(6-8-30)25-14-27-15(29-16(28-14)33-10-17(19,20)21)26-13-4-2-3-11(9-13)18(22,23)24/h2-4,9,12H,5-8,10H2,1H3,(H2,25,26,27,28,29).
What are the key properties of 2-N-(1-methylsulfonylpiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine?
2-N-(1-methylsulfonylpiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 514.45 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1-methylsulfonylpiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 58039303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).