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

C22H24F4N2O6 — CID 166487418

IUPAC5-[4-[[(2S,6R)-6-(2-fluoroethoxymethyl)-6-methyl-1,4-dioxan-2-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESC[C@]1(COCCF)COC[C@@H](COc2ccc(-c3cc(C(N)=O)c(=O)[nH]c3C(F)(F)F)cc2)O1
InChIInChI=1S/C22H24F4N2O6/c1-21(11-31-7-6-23)12-32-9-15(34-21)10-33-14-4-2-13(3-5-14)16-8-17(19(27)29)20(30)28-18(16)22(24,25)26/h2-5,8,15H,6-7,9-12H2,1H3,(H2,27,29)(H,28,30)/t15-,21-/m0/s1
InChIKeyMZXQFEQBKXIYSZ-BTYIYWSLSA-N
MW488.43 g/mol
LogP2.70
Rot. Bonds9

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

5-[4-[[(2S,6R)-6-(2-fluoroethoxymethyl)-6-methyl-1,4-dioxan-2-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 166487418) has the molecular formula C22H24F4N2O6 and a molecular weight of 488.43 g/mol. Its IUPAC name is 5-[4-[[(2S,6R)-6-(2-fluoroethoxymethyl)-6-methyl-1,4-dioxan-2-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[4-[[(2S,6R)-6-(2-fluoroethoxymethyl)-6-methyl-1,4-dioxan-2-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
PubChem CID166487418
Molecular FormulaC22H24F4N2O6
Molecular Weight488.43 g/mol
Exact Mass488.16
IUPAC Name5-[4-[[(2S,6R)-6-(2-fluoroethoxymethyl)-6-methyl-1,4-dioxan-2-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESC[C@]1(COCCF)COC[C@@H](COc2ccc(-c3cc(C(N)=O)c(=O)[nH]c3C(F)(F)F)cc2)O1
InChIInChI=1S/C22H24F4N2O6/c1-21(11-31-7-6-23)12-32-9-15(34-21)10-33-14-4-2-13(3-5-14)16-8-17(19(27)29)20(30)28-18(16)22(24,25)26/h2-5,8,15H,6-7,9-12H2,1H3,(H2,27,29)(H,28,30)/t15-,21-/m0/s1
InChIKeyMZXQFEQBKXIYSZ-BTYIYWSLSA-N
XLogP2.70
TPSA112.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.43
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(2S,6R)-6-(2-fluoroethoxymethyl)-6-methyl-1,4-dioxan-2-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The IUPAC name of 5-[4-[[(2S,6R)-6-(2-fluoroethoxymethyl)-6-methyl-1,4-dioxan-2-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 166487418) is 5-[4-[[(2S,6R)-6-(2-fluoroethoxymethyl)-6-methyl-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-(2-fluoroethoxymethyl)-6-methyl-1,4-dioxan-2-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The canonical SMILES for 5-[4-[[(2S,6R)-6-(2-fluoroethoxymethyl)-6-methyl-1,4-dioxan-2-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide is C[C@]1(COCCF)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-(2-fluoroethoxymethyl)-6-methyl-1,4-dioxan-2-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The InChIKey is MZXQFEQBKXIYSZ-BTYIYWSLSA-N. The full InChI is InChI=1S/C22H24F4N2O6/c1-21(11-31-7-6-23)12-32-9-15(34-21)10-33-14-4-2-13(3-5-14)16-8-17(19(27)29)20(30)28-18(16)22(24,25)26/h2-5,8,15H,6-7,9-12H2,1H3,(H2,27,29)(H,28,30)/t15-,21-/m0/s1.
What are the key properties of 5-[4-[[(2S,6R)-6-(2-fluoroethoxymethyl)-6-methyl-1,4-dioxan-2-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
5-[4-[[(2S,6R)-6-(2-fluoroethoxymethyl)-6-methyl-1,4-dioxan-2-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 488.43 g/mol, XLogP of 2.70, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[(2S,6R)-6-(2-fluoroethoxymethyl)-6-methyl-1,4-dioxan-2-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 166487418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).