5-[4-[[(1S,3S,6R)-7,7-difluoro-1-methyl-2,5-dioxabicyclo[4.1.0]heptan-3-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide

C20H17F5N2O5 — CID 166486947

IUPAC5-[4-[[(1S,3S,6R)-7,7-difluoro-1-methyl-2,5-dioxabicyclo[4.1.0]heptan-3-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESC[C@]12O[C@H](COc3ccc(-c4cc(C(N)=O)c(=O)[nH]c4C(F)(F)F)cc3)CO[C@H]1C2(F)F
InChIInChI=1S/C20H17F5N2O5/c1-18-17(19(18,21)22)31-8-11(32-18)7-30-10-4-2-9(3-5-10)12-6-13(15(26)28)16(29)27-14(12)20(23,24)25/h2-6,11,17H,7-8H2,1H3,(H2,26,28)(H,27,29)/t11-,17-,18+/m1/s1
InChIKeyUOVUQRHXRVKIQJ-AFBMGJRZSA-N
MW460.36 g/mol
LogP2.73
Rot. Bonds5

About 5-[4-[[(1S,3S,6R)-7,7-difluoro-1-methyl-2,5-dioxabicyclo[4.1.0]heptan-3-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide

5-[4-[[(1S,3S,6R)-7,7-difluoro-1-methyl-2,5-dioxabicyclo[4.1.0]heptan-3-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 166486947) has the molecular formula C20H17F5N2O5 and a molecular weight of 460.36 g/mol. Its IUPAC name is 5-[4-[[(1S,3S,6R)-7,7-difluoro-1-methyl-2,5-dioxabicyclo[4.1.0]heptan-3-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[4-[[(1S,3S,6R)-7,7-difluoro-1-methyl-2,5-dioxabicyclo[4.1.0]heptan-3-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
PubChem CID166486947
Molecular FormulaC20H17F5N2O5
Molecular Weight460.36 g/mol
Exact Mass460.11
IUPAC Name5-[4-[[(1S,3S,6R)-7,7-difluoro-1-methyl-2,5-dioxabicyclo[4.1.0]heptan-3-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESC[C@]12O[C@H](COc3ccc(-c4cc(C(N)=O)c(=O)[nH]c4C(F)(F)F)cc3)CO[C@H]1C2(F)F
InChIInChI=1S/C20H17F5N2O5/c1-18-17(19(18,21)22)31-8-11(32-18)7-30-10-4-2-9(3-5-10)12-6-13(15(26)28)16(29)27-14(12)20(23,24)25/h2-6,11,17H,7-8H2,1H3,(H2,26,28)(H,27,29)/t11-,17-,18+/m1/s1
InChIKeyUOVUQRHXRVKIQJ-AFBMGJRZSA-N
XLogP2.73
TPSA103.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.36
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[4-[[(1S,3S,6R)-7,7-difluoro-1-methyl-2,5-dioxabicyclo[4.1.0]heptan-3-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide with MolForge

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Related Compounds

5-[4-[[(1R,3R,6S)-7,7-difluoro-2,5-dioxabicyclo[4.1.0]heptan-3-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 166487398
5-[4-[[(2S)-6,6-bis(methoxymethyl)-1,4-dioxan-2-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 166487225
5-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 166487006
5-[4-[[(2S,6R)-6-(dimethylcarbamoyl)-6-methyl-1,4-dioxan-2-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 166486935
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
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
5-[4-[[(2S,6S)-6-methyl-1,4-dioxan-2-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 166486804
5-[4-(oxan-4-ylmethoxy)phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 166487366
5-[4-[[6-[(3-fluoroazetidin-1-yl)methyl]-1,4-dioxan-2-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 166487155
5-[4-(2-methoxyethoxy)phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 166486899
tert-butyl 6-[[4-[5-carbamoyl-6-oxo-2-(trifluoromethyl)-1H-pyridin-3-yl]phenoxy]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 166487209
5-[4-[(6-methylpyrazin-2-yl)methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 166487335

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(1S,3S,6R)-7,7-difluoro-1-methyl-2,5-dioxabicyclo[4.1.0]heptan-3-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The IUPAC name of 5-[4-[[(1S,3S,6R)-7,7-difluoro-1-methyl-2,5-dioxabicyclo[4.1.0]heptan-3-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 166486947) is 5-[4-[[(1S,3S,6R)-7,7-difluoro-1-methyl-2,5-dioxabicyclo[4.1.0]heptan-3-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide.
What is the SMILES notation for 5-[4-[[(1S,3S,6R)-7,7-difluoro-1-methyl-2,5-dioxabicyclo[4.1.0]heptan-3-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The canonical SMILES for 5-[4-[[(1S,3S,6R)-7,7-difluoro-1-methyl-2,5-dioxabicyclo[4.1.0]heptan-3-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide is C[C@]12O[C@H](COc3ccc(-c4cc(C(N)=O)c(=O)[nH]c4C(F)(F)F)cc3)CO[C@H]1C2(F)F.
What is the InChIKey of 5-[4-[[(1S,3S,6R)-7,7-difluoro-1-methyl-2,5-dioxabicyclo[4.1.0]heptan-3-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The InChIKey is UOVUQRHXRVKIQJ-AFBMGJRZSA-N. The full InChI is InChI=1S/C20H17F5N2O5/c1-18-17(19(18,21)22)31-8-11(32-18)7-30-10-4-2-9(3-5-10)12-6-13(15(26)28)16(29)27-14(12)20(23,24)25/h2-6,11,17H,7-8H2,1H3,(H2,26,28)(H,27,29)/t11-,17-,18+/m1/s1.
What are the key properties of 5-[4-[[(1S,3S,6R)-7,7-difluoro-1-methyl-2,5-dioxabicyclo[4.1.0]heptan-3-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
5-[4-[[(1S,3S,6R)-7,7-difluoro-1-methyl-2,5-dioxabicyclo[4.1.0]heptan-3-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 460.36 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[(1S,3S,6R)-7,7-difluoro-1-methyl-2,5-dioxabicyclo[4.1.0]heptan-3-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 166486947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).