2-methyl-4-methylsulfonyl-N-[4-pyridin-2-yl-6-(2,2,2-trifluoroethylamino)-1,3,5-triazin-2-yl]benzamide

C19H17F3N6O3S — CID 70936571

IUPAC2-methyl-4-methylsulfonyl-N-[4-pyridin-2-yl-6-(2,2,2-trifluoroethylamino)-1,3,5-triazin-2-yl]benzamide
SMILESCc1cc(S(C)(=O)=O)ccc1C(=O)Nc1nc(NCC(F)(F)F)nc(-c2ccccn2)n1
InChIInChI=1S/C19H17F3N6O3S/c1-11-9-12(32(2,30)31)6-7-13(11)16(29)27-18-26-15(14-5-3-4-8-23-14)25-17(28-18)24-10-19(20,21)22/h3-9H,10H2,1-2H3,(H2,24,25,26,27,28,29)
InChIKeyIOPKNYMBGDWEGR-UHFFFAOYSA-N
MW466.45 g/mol
LogP2.87
Rot. Bonds6

About 2-methyl-4-methylsulfonyl-N-[4-pyridin-2-yl-6-(2,2,2-trifluoroethylamino)-1,3,5-triazin-2-yl]benzamide

2-methyl-4-methylsulfonyl-N-[4-pyridin-2-yl-6-(2,2,2-trifluoroethylamino)-1,3,5-triazin-2-yl]benzamide (PubChem CID 70936571) has the molecular formula C19H17F3N6O3S and a molecular weight of 466.45 g/mol. Its IUPAC name is 2-methyl-4-methylsulfonyl-N-[4-pyridin-2-yl-6-(2,2,2-trifluoroethylamino)-1,3,5-triazin-2-yl]benzamide.

Molecular Properties

Compound Name2-methyl-4-methylsulfonyl-N-[4-pyridin-2-yl-6-(2,2,2-trifluoroethylamino)-1,3,5-triazin-2-yl]benzamide
PubChem CID70936571
Molecular FormulaC19H17F3N6O3S
Molecular Weight466.45 g/mol
Exact Mass466.10
IUPAC Name2-methyl-4-methylsulfonyl-N-[4-pyridin-2-yl-6-(2,2,2-trifluoroethylamino)-1,3,5-triazin-2-yl]benzamide
SMILESCc1cc(S(C)(=O)=O)ccc1C(=O)Nc1nc(NCC(F)(F)F)nc(-c2ccccn2)n1
InChIInChI=1S/C19H17F3N6O3S/c1-11-9-12(32(2,30)31)6-7-13(11)16(29)27-18-26-15(14-5-3-4-8-23-14)25-17(28-18)24-10-19(20,21)22/h3-9H,10H2,1-2H3,(H2,24,25,26,27,28,29)
InChIKeyIOPKNYMBGDWEGR-UHFFFAOYSA-N
XLogP2.87
TPSA126.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.45
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-methylsulfonyl-N-[4-pyridin-2-yl-6-(2,2,2-trifluoroethylamino)-1,3,5-triazin-2-yl]benzamide?
The IUPAC name of 2-methyl-4-methylsulfonyl-N-[4-pyridin-2-yl-6-(2,2,2-trifluoroethylamino)-1,3,5-triazin-2-yl]benzamide (CID 70936571) is 2-methyl-4-methylsulfonyl-N-[4-pyridin-2-yl-6-(2,2,2-trifluoroethylamino)-1,3,5-triazin-2-yl]benzamide.
What is the SMILES notation for 2-methyl-4-methylsulfonyl-N-[4-pyridin-2-yl-6-(2,2,2-trifluoroethylamino)-1,3,5-triazin-2-yl]benzamide?
The canonical SMILES for 2-methyl-4-methylsulfonyl-N-[4-pyridin-2-yl-6-(2,2,2-trifluoroethylamino)-1,3,5-triazin-2-yl]benzamide is Cc1cc(S(C)(=O)=O)ccc1C(=O)Nc1nc(NCC(F)(F)F)nc(-c2ccccn2)n1.
What is the InChIKey of 2-methyl-4-methylsulfonyl-N-[4-pyridin-2-yl-6-(2,2,2-trifluoroethylamino)-1,3,5-triazin-2-yl]benzamide?
The InChIKey is IOPKNYMBGDWEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N6O3S/c1-11-9-12(32(2,30)31)6-7-13(11)16(29)27-18-26-15(14-5-3-4-8-23-14)25-17(28-18)24-10-19(20,21)22/h3-9H,10H2,1-2H3,(H2,24,25,26,27,28,29).
What are the key properties of 2-methyl-4-methylsulfonyl-N-[4-pyridin-2-yl-6-(2,2,2-trifluoroethylamino)-1,3,5-triazin-2-yl]benzamide?
2-methyl-4-methylsulfonyl-N-[4-pyridin-2-yl-6-(2,2,2-trifluoroethylamino)-1,3,5-triazin-2-yl]benzamide has a molecular weight of 466.45 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-methylsulfonyl-N-[4-pyridin-2-yl-6-(2,2,2-trifluoroethylamino)-1,3,5-triazin-2-yl]benzamide is sourced from PubChem (CID 70936571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).