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

C19H26F3N7O3S — CID 58039702

IUPAC4-N-[3-(dimethylamino)phenyl]-2-N-(1-methylsulfonylpiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine
SMILESCN(C)c1cccc(Nc2nc(NC3CCN(S(C)(=O)=O)CC3)nc(OCC(F)(F)F)n2)c1
InChIInChI=1S/C19H26F3N7O3S/c1-28(2)15-6-4-5-14(11-15)24-17-25-16(26-18(27-17)32-12-19(20,21)22)23-13-7-9-29(10-8-13)33(3,30)31/h4-6,11,13H,7-10,12H2,1-3H3,(H2,23,24,25,26,27)
InChIKeyHRXGBQOPVMJPGS-UHFFFAOYSA-N
MW489.52 g/mol
LogP2.46
Rot. Bonds8

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

4-N-[3-(dimethylamino)phenyl]-2-N-(1-methylsulfonylpiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine (PubChem CID 58039702) has the molecular formula C19H26F3N7O3S and a molecular weight of 489.52 g/mol. Its IUPAC name is 4-N-[3-(dimethylamino)phenyl]-2-N-(1-methylsulfonylpiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-N-[3-(dimethylamino)phenyl]-2-N-(1-methylsulfonylpiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine
PubChem CID58039702
Molecular FormulaC19H26F3N7O3S
Molecular Weight489.52 g/mol
Exact Mass489.18
IUPAC Name4-N-[3-(dimethylamino)phenyl]-2-N-(1-methylsulfonylpiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine
SMILESCN(C)c1cccc(Nc2nc(NC3CCN(S(C)(=O)=O)CC3)nc(OCC(F)(F)F)n2)c1
InChIInChI=1S/C19H26F3N7O3S/c1-28(2)15-6-4-5-14(11-15)24-17-25-16(26-18(27-17)32-12-19(20,21)22)23-13-7-9-29(10-8-13)33(3,30)31/h4-6,11,13H,7-10,12H2,1-3H3,(H2,23,24,25,26,27)
InChIKeyHRXGBQOPVMJPGS-UHFFFAOYSA-N
XLogP2.46
TPSA112.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.52
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N'-ethyl-N,N-diphenyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine
CID 1068736
2-N,2-N-diethyl-4-N-(4-fluorophenyl)-6-(2,2,3,3-tetrafluoropropoxy)-1,3,5-triazine-2,4-diamine
CID 129304812
2-N,2-N-diethyl-4-N-(3-fluorophenyl)-6-(2,2,3,3-tetrafluoropropoxy)-1,3,5-triazine-2,4-diamine
CID 129304816
2-N,2-N-diethyl-4-N-phenyl-6-(2,2,3,3-tetrafluoropropoxy)-1,3,5-triazine-2,4-diamine
CID 129304820
N-(4-fluorophenyl)-4-[(1,1,1,3,3,3-hexafluoropropan-2-yl)oxy]-6-(piperidin-1-yl)-1,3,5-triazin-2-amine
CID 2827462
N-Pentyl-N'-phenyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine
CID 71588859
N,N-diphenyl-4-piperazin-1-yl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine
CID 1116175
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
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
4-N-(3-chloro-4-fluorophenyl)-6-(2,2,2-trifluoroethoxy)-2-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-1,3,5-triazine-2,4-diamine
CID 58039433
2-N-(4-methylsulfonylcyclohexyl)-4-N-(3-pyrrolidin-1-ylphenyl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine
CID 58039447
6-ethoxy-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-N-(1-methylsulfonylpiperidin-4-yl)-1,3,5-triazine-2,4-diamine
CID 58039501

Frequently Asked Questions

What is the IUPAC name of 4-N-[3-(dimethylamino)phenyl]-2-N-(1-methylsulfonylpiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 4-N-[3-(dimethylamino)phenyl]-2-N-(1-methylsulfonylpiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine (CID 58039702) is 4-N-[3-(dimethylamino)phenyl]-2-N-(1-methylsulfonylpiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 4-N-[3-(dimethylamino)phenyl]-2-N-(1-methylsulfonylpiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 4-N-[3-(dimethylamino)phenyl]-2-N-(1-methylsulfonylpiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine is CN(C)c1cccc(Nc2nc(NC3CCN(S(C)(=O)=O)CC3)nc(OCC(F)(F)F)n2)c1.
What is the InChIKey of 4-N-[3-(dimethylamino)phenyl]-2-N-(1-methylsulfonylpiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine?
The InChIKey is HRXGBQOPVMJPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3N7O3S/c1-28(2)15-6-4-5-14(11-15)24-17-25-16(26-18(27-17)32-12-19(20,21)22)23-13-7-9-29(10-8-13)33(3,30)31/h4-6,11,13H,7-10,12H2,1-3H3,(H2,23,24,25,26,27).
What are the key properties of 4-N-[3-(dimethylamino)phenyl]-2-N-(1-methylsulfonylpiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine?
4-N-[3-(dimethylamino)phenyl]-2-N-(1-methylsulfonylpiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine has a molecular weight of 489.52 g/mol, XLogP of 2.46, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-(dimethylamino)phenyl]-2-N-(1-methylsulfonylpiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 58039702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).