5-[4-[[(2S,6R)-6-methyl-6-(methylsulfonylmethyl)-1,4-dioxan-2-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide

C21H23F3N2O7S — CID 166487216

About 5-[4-[[(2S,6R)-6-methyl-6-(methylsulfonylmethyl)-1,4-dioxan-2-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide

5-[4-[[(2S,6R)-6-methyl-6-(methylsulfonylmethyl)-1,4-dioxan-2-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 166487216) has the molecular formula C21H23F3N2O7S and a molecular weight of 504.48 g/mol. Its IUPAC name is 5-[4-[[(2S,6R)-6-methyl-6-(methylsulfonylmethyl)-1,4-dioxan-2-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[4-[[(2S,6R)-6-methyl-6-(methylsulfonylmethyl)-1,4-dioxan-2-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
• PubChem CID: 166487216
• Molecular Formula: C21H23F3N2O7S
• Molecular Weight: 504.48 g/mol
• Exact Mass: 504.12
• IUPAC Name: 5-[4-[[(2S,6R)-6-methyl-6-(methylsulfonylmethyl)-1,4-dioxan-2-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
• SMILES: C[C@]1(CS(C)(=O)=O)COC[C@@H](COc2ccc(-c3cc(C(N)=O)c(=O)[nH]c3C(F)(F)F)cc2)O1
• InChI: InChI=1S/C21H23F3N2O7S/c1-20(11-34(2,29)30)10-31-8-14(33-20)9-32-13-5-3-12(4-6-13)15-7-16(18(25)27)19(28)26-17(15)21(22,23)24/h3-7,14H,8-11H2,1-2H3,(H2,25,27)(H,26,28)/t14-,20+/m0/s1
• InChIKey: GOEHWJVBBPNHDG-VBKZILBWSA-N
• XLogP: 1.76
• TPSA: 137.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.48
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(2S,6R)-6-methyl-6-(methylsulfonylmethyl)-1,4-dioxan-2-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The IUPAC name of 5-[4-[[(2S,6R)-6-methyl-6-(methylsulfonylmethyl)-1,4-dioxan-2-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 166487216) is 5-[4-[[(2S,6R)-6-methyl-6-(methylsulfonylmethyl)-1,4-dioxan-2-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide.

What is the SMILES notation for 5-[4-[[(2S,6R)-6-methyl-6-(methylsulfonylmethyl)-1,4-dioxan-2-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The canonical SMILES for 5-[4-[[(2S,6R)-6-methyl-6-(methylsulfonylmethyl)-1,4-dioxan-2-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide is C[C@]1(CS(C)(=O)=O)COC[C@@H](COc2ccc(-c3cc(C(N)=O)c(=O)[nH]c3C(F)(F)F)cc2)O1.

What is the InChIKey of 5-[4-[[(2S,6R)-6-methyl-6-(methylsulfonylmethyl)-1,4-dioxan-2-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The InChIKey is GOEHWJVBBPNHDG-VBKZILBWSA-N. The full InChI is InChI=1S/C21H23F3N2O7S/c1-20(11-34(2,29)30)10-31-8-14(33-20)9-32-13-5-3-12(4-6-13)15-7-16(18(25)27)19(28)26-17(15)21(22,23)24/h3-7,14H,8-11H2,1-2H3,(H2,25,27)(H,26,28)/t14-,20+/m0/s1.

What are the key properties of 5-[4-[[(2S,6R)-6-methyl-6-(methylsulfonylmethyl)-1,4-dioxan-2-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?

5-[4-[[(2S,6R)-6-methyl-6-(methylsulfonylmethyl)-1,4-dioxan-2-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 504.48 g/mol, XLogP of 1.76, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[(2S,6R)-6-methyl-6-(methylsulfonylmethyl)-1,4-dioxan-2-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 166487216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).