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

C22H25F3N2O7 — CID 166487225

IUPAC5-[4-[[(2S)-6,6-bis(methoxymethyl)-1,4-dioxan-2-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESCOCC1(COC)COC[C@@H](COc2ccc(-c3cc(C(N)=O)c(=O)[nH]c3C(F)(F)F)cc2)O1
InChIInChI=1S/C22H25F3N2O7/c1-30-10-21(11-31-2)12-32-8-15(34-21)9-33-14-5-3-13(4-6-14)16-7-17(19(26)28)20(29)27-18(16)22(23,24)25/h3-7,15H,8-12H2,1-2H3,(H2,26,28)(H,27,29)/t15-/m0/s1
InChIKeyDPOAVBOUSHDXTC-HNNXBMFYSA-N
MW486.44 g/mol
LogP1.99
Rot. Bonds9

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

5-[4-[[(2S)-6,6-bis(methoxymethyl)-1,4-dioxan-2-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 166487225) has the molecular formula C22H25F3N2O7 and a molecular weight of 486.44 g/mol. Its IUPAC name is 5-[4-[[(2S)-6,6-bis(methoxymethyl)-1,4-dioxan-2-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[4-[[(2S)-6,6-bis(methoxymethyl)-1,4-dioxan-2-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
PubChem CID166487225
Molecular FormulaC22H25F3N2O7
Molecular Weight486.44 g/mol
Exact Mass486.16
IUPAC Name5-[4-[[(2S)-6,6-bis(methoxymethyl)-1,4-dioxan-2-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESCOCC1(COC)COC[C@@H](COc2ccc(-c3cc(C(N)=O)c(=O)[nH]c3C(F)(F)F)cc2)O1
InChIInChI=1S/C22H25F3N2O7/c1-30-10-21(11-31-2)12-32-8-15(34-21)9-33-14-5-3-13(4-6-14)16-7-17(19(26)28)20(29)27-18(16)22(23,24)25/h3-7,15H,8-12H2,1-2H3,(H2,26,28)(H,27,29)/t15-/m0/s1
InChIKeyDPOAVBOUSHDXTC-HNNXBMFYSA-N
XLogP1.99
TPSA122.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.44
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(2S)-6,6-bis(methoxymethyl)-1,4-dioxan-2-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The IUPAC name of 5-[4-[[(2S)-6,6-bis(methoxymethyl)-1,4-dioxan-2-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 166487225) is 5-[4-[[(2S)-6,6-bis(methoxymethyl)-1,4-dioxan-2-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide.
What is the SMILES notation for 5-[4-[[(2S)-6,6-bis(methoxymethyl)-1,4-dioxan-2-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The canonical SMILES for 5-[4-[[(2S)-6,6-bis(methoxymethyl)-1,4-dioxan-2-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide is COCC1(COC)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)-6,6-bis(methoxymethyl)-1,4-dioxan-2-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The InChIKey is DPOAVBOUSHDXTC-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H25F3N2O7/c1-30-10-21(11-31-2)12-32-8-15(34-21)9-33-14-5-3-13(4-6-14)16-7-17(19(26)28)20(29)27-18(16)22(23,24)25/h3-7,15H,8-12H2,1-2H3,(H2,26,28)(H,27,29)/t15-/m0/s1.
What are the key properties of 5-[4-[[(2S)-6,6-bis(methoxymethyl)-1,4-dioxan-2-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
5-[4-[[(2S)-6,6-bis(methoxymethyl)-1,4-dioxan-2-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 486.44 g/mol, XLogP of 1.99, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[(2S)-6,6-bis(methoxymethyl)-1,4-dioxan-2-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 166487225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).