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

C18H17F9N6O3S — CID 58039652

IUPAC6-(2,2,2-trifluoroethoxy)-4-N-[3-(trifluoromethyl)phenyl]-2-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-1,3,5-triazine-2,4-diamine
SMILESO=S(=O)(N1CCC(Nc2nc(Nc3cccc(C(F)(F)F)c3)nc(OCC(F)(F)F)n2)CC1)C(F)(F)F
InChIInChI=1S/C18H17F9N6O3S/c19-16(20,21)9-36-15-31-13(28-11-4-6-33(7-5-11)37(34,35)18(25,26)27)30-14(32-15)29-12-3-1-2-10(8-12)17(22,23)24/h1-3,8,11H,4-7,9H2,(H2,28,29,30,31,32)
InChIKeyKGROXOMYLGELLS-UHFFFAOYSA-N
MW568.42 g/mol
LogP4.30
Rot. Bonds7

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

6-(2,2,2-trifluoroethoxy)-4-N-[3-(trifluoromethyl)phenyl]-2-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-1,3,5-triazine-2,4-diamine (PubChem CID 58039652) has the molecular formula C18H17F9N6O3S and a molecular weight of 568.42 g/mol. Its IUPAC name is 6-(2,2,2-trifluoroethoxy)-4-N-[3-(trifluoromethyl)phenyl]-2-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-(2,2,2-trifluoroethoxy)-4-N-[3-(trifluoromethyl)phenyl]-2-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-1,3,5-triazine-2,4-diamine
PubChem CID58039652
Molecular FormulaC18H17F9N6O3S
Molecular Weight568.42 g/mol
Exact Mass568.09
IUPAC Name6-(2,2,2-trifluoroethoxy)-4-N-[3-(trifluoromethyl)phenyl]-2-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-1,3,5-triazine-2,4-diamine
SMILESO=S(=O)(N1CCC(Nc2nc(Nc3cccc(C(F)(F)F)c3)nc(OCC(F)(F)F)n2)CC1)C(F)(F)F
InChIInChI=1S/C18H17F9N6O3S/c19-16(20,21)9-36-15-31-13(28-11-4-6-33(7-5-11)37(34,35)18(25,26)27)30-14(32-15)29-12-3-1-2-10(8-12)17(22,23)24/h1-3,8,11H,4-7,9H2,(H2,28,29,30,31,32)
InChIKeyKGROXOMYLGELLS-UHFFFAOYSA-N
XLogP4.30
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.42
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(2,2,2-trifluoroethoxy)-4-N-[3-(trifluoromethyl)phenyl]-2-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-(2,2,2-trifluoroethoxy)-4-N-[3-(trifluoromethyl)phenyl]-2-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-1,3,5-triazine-2,4-diamine (CID 58039652) is 6-(2,2,2-trifluoroethoxy)-4-N-[3-(trifluoromethyl)phenyl]-2-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-(2,2,2-trifluoroethoxy)-4-N-[3-(trifluoromethyl)phenyl]-2-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-(2,2,2-trifluoroethoxy)-4-N-[3-(trifluoromethyl)phenyl]-2-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-1,3,5-triazine-2,4-diamine is O=S(=O)(N1CCC(Nc2nc(Nc3cccc(C(F)(F)F)c3)nc(OCC(F)(F)F)n2)CC1)C(F)(F)F.
What is the InChIKey of 6-(2,2,2-trifluoroethoxy)-4-N-[3-(trifluoromethyl)phenyl]-2-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-1,3,5-triazine-2,4-diamine?
The InChIKey is KGROXOMYLGELLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F9N6O3S/c19-16(20,21)9-36-15-31-13(28-11-4-6-33(7-5-11)37(34,35)18(25,26)27)30-14(32-15)29-12-3-1-2-10(8-12)17(22,23)24/h1-3,8,11H,4-7,9H2,(H2,28,29,30,31,32).
What are the key properties of 6-(2,2,2-trifluoroethoxy)-4-N-[3-(trifluoromethyl)phenyl]-2-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-1,3,5-triazine-2,4-diamine?
6-(2,2,2-trifluoroethoxy)-4-N-[3-(trifluoromethyl)phenyl]-2-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-1,3,5-triazine-2,4-diamine has a molecular weight of 568.42 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2,2-trifluoroethoxy)-4-N-[3-(trifluoromethyl)phenyl]-2-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 58039652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).