2-N-(1-methylsulfonylpiperidin-4-yl)-4-N-(3-propan-2-ylphenyl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine

C20H27F3N6O3S — CID 58039537

IUPAC2-N-(1-methylsulfonylpiperidin-4-yl)-4-N-(3-propan-2-ylphenyl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine
SMILESCC(C)c1cccc(Nc2nc(NC3CCN(S(C)(=O)=O)CC3)nc(OCC(F)(F)F)n2)c1
InChIInChI=1S/C20H27F3N6O3S/c1-13(2)14-5-4-6-16(11-14)25-18-26-17(27-19(28-18)32-12-20(21,22)23)24-15-7-9-29(10-8-15)33(3,30)31/h4-6,11,13,15H,7-10,12H2,1-3H3,(H2,24,25,26,27,28)
InChIKeyWGPJBNJXGSILOC-UHFFFAOYSA-N
MW488.54 g/mol
LogP3.52
Rot. Bonds8

About 2-N-(1-methylsulfonylpiperidin-4-yl)-4-N-(3-propan-2-ylphenyl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine

2-N-(1-methylsulfonylpiperidin-4-yl)-4-N-(3-propan-2-ylphenyl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine (PubChem CID 58039537) has the molecular formula C20H27F3N6O3S and a molecular weight of 488.54 g/mol. Its IUPAC name is 2-N-(1-methylsulfonylpiperidin-4-yl)-4-N-(3-propan-2-ylphenyl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(1-methylsulfonylpiperidin-4-yl)-4-N-(3-propan-2-ylphenyl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine
PubChem CID58039537
Molecular FormulaC20H27F3N6O3S
Molecular Weight488.54 g/mol
Exact Mass488.18
IUPAC Name2-N-(1-methylsulfonylpiperidin-4-yl)-4-N-(3-propan-2-ylphenyl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine
SMILESCC(C)c1cccc(Nc2nc(NC3CCN(S(C)(=O)=O)CC3)nc(OCC(F)(F)F)n2)c1
InChIInChI=1S/C20H27F3N6O3S/c1-13(2)14-5-4-6-16(11-14)25-18-26-17(27-19(28-18)32-12-20(21,22)23)24-15-7-9-29(10-8-15)33(3,30)31/h4-6,11,13,15H,7-10,12H2,1-3H3,(H2,24,25,26,27,28)
InChIKeyWGPJBNJXGSILOC-UHFFFAOYSA-N
XLogP3.52
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-N-(1-methylsulfonylpiperidin-4-yl)-4-N-(3-propan-2-ylphenyl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(1-methylsulfonylpiperidin-4-yl)-4-N-(3-propan-2-ylphenyl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine (CID 58039537) is 2-N-(1-methylsulfonylpiperidin-4-yl)-4-N-(3-propan-2-ylphenyl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(1-methylsulfonylpiperidin-4-yl)-4-N-(3-propan-2-ylphenyl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(1-methylsulfonylpiperidin-4-yl)-4-N-(3-propan-2-ylphenyl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine is CC(C)c1cccc(Nc2nc(NC3CCN(S(C)(=O)=O)CC3)nc(OCC(F)(F)F)n2)c1.
What is the InChIKey of 2-N-(1-methylsulfonylpiperidin-4-yl)-4-N-(3-propan-2-ylphenyl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine?
The InChIKey is WGPJBNJXGSILOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3N6O3S/c1-13(2)14-5-4-6-16(11-14)25-18-26-17(27-19(28-18)32-12-20(21,22)23)24-15-7-9-29(10-8-15)33(3,30)31/h4-6,11,13,15H,7-10,12H2,1-3H3,(H2,24,25,26,27,28).
What are the key properties of 2-N-(1-methylsulfonylpiperidin-4-yl)-4-N-(3-propan-2-ylphenyl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine?
2-N-(1-methylsulfonylpiperidin-4-yl)-4-N-(3-propan-2-ylphenyl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine has a molecular weight of 488.54 g/mol, XLogP of 3.52, 8 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)-4-N-(3-propan-2-ylphenyl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 58039537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).