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

C21H26F6N6O3S — CID 58039510

IUPAC2-N-(1-butylsulfonylpiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
SMILESCCCCS(=O)(=O)N1CCC(Nc2nc(Nc3cccc(C(F)(F)F)c3)nc(OCC(F)(F)F)n2)CC1
InChIInChI=1S/C21H26F6N6O3S/c1-2-3-11-37(34,35)33-9-7-15(8-10-33)28-17-30-18(32-19(31-17)36-13-20(22,23)24)29-16-6-4-5-14(12-16)21(25,26)27/h4-6,12,15H,2-3,7-11,13H2,1H3,(H2,28,29,30,31,32)
InChIKeyTWOYLKZGLBKWAE-UHFFFAOYSA-N
MW556.53 g/mol
LogP4.58
Rot. Bonds10

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

2-N-(1-butylsulfonylpiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine (PubChem CID 58039510) has the molecular formula C21H26F6N6O3S and a molecular weight of 556.53 g/mol. Its IUPAC name is 2-N-(1-butylsulfonylpiperidin-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-butylsulfonylpiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
PubChem CID58039510
Molecular FormulaC21H26F6N6O3S
Molecular Weight556.53 g/mol
Exact Mass556.17
IUPAC Name2-N-(1-butylsulfonylpiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
SMILESCCCCS(=O)(=O)N1CCC(Nc2nc(Nc3cccc(C(F)(F)F)c3)nc(OCC(F)(F)F)n2)CC1
InChIInChI=1S/C21H26F6N6O3S/c1-2-3-11-37(34,35)33-9-7-15(8-10-33)28-17-30-18(32-19(31-17)36-13-20(22,23)24)29-16-6-4-5-14(12-16)21(25,26)27/h4-6,12,15H,2-3,7-11,13H2,1H3,(H2,28,29,30,31,32)
InChIKeyTWOYLKZGLBKWAE-UHFFFAOYSA-N
XLogP4.58
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.53
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-N-(1-butylsulfonylpiperidin-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-butylsulfonylpiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine (CID 58039510) is 2-N-(1-butylsulfonylpiperidin-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-butylsulfonylpiperidin-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-butylsulfonylpiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine is CCCCS(=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-butylsulfonylpiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is TWOYLKZGLBKWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F6N6O3S/c1-2-3-11-37(34,35)33-9-7-15(8-10-33)28-17-30-18(32-19(31-17)36-13-20(22,23)24)29-16-6-4-5-14(12-16)21(25,26)27/h4-6,12,15H,2-3,7-11,13H2,1H3,(H2,28,29,30,31,32).
What are the key properties of 2-N-(1-butylsulfonylpiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine?
2-N-(1-butylsulfonylpiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 556.53 g/mol, XLogP of 4.58, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1-butylsulfonylpiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 58039510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).