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

C18H17F3N2O5 — CID 166487006

IUPAC5-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESNC(=O)c1cc(-c2ccc(OC[C@@H]3COCCO3)cc2)c(C(F)(F)F)[nH]c1=O
InChIInChI=1S/C18H17F3N2O5/c19-18(20,21)15-13(7-14(16(22)24)17(25)23-15)10-1-3-11(4-2-10)28-9-12-8-26-5-6-27-12/h1-4,7,12H,5-6,8-9H2,(H2,22,24)(H,23,25)/t12-/m0/s1
InChIKeyNIRHPFZJADBUCF-LBPRGKRZSA-N
MW398.34 g/mol
LogP1.95
Rot. Bonds5

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

5-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 166487006) has the molecular formula C18H17F3N2O5 and a molecular weight of 398.34 g/mol. Its IUPAC name is 5-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
PubChem CID166487006
Molecular FormulaC18H17F3N2O5
Molecular Weight398.34 g/mol
Exact Mass398.11
IUPAC Name5-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESNC(=O)c1cc(-c2ccc(OC[C@@H]3COCCO3)cc2)c(C(F)(F)F)[nH]c1=O
InChIInChI=1S/C18H17F3N2O5/c19-18(20,21)15-13(7-14(16(22)24)17(25)23-15)10-1-3-11(4-2-10)28-9-12-8-26-5-6-27-12/h1-4,7,12H,5-6,8-9H2,(H2,22,24)(H,23,25)/t12-/m0/s1
InChIKeyNIRHPFZJADBUCF-LBPRGKRZSA-N
XLogP1.95
TPSA103.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.34
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-[[(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-[[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-[[(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
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-(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-[(4-methoxy-2-pyridinyl)methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 166487120

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The IUPAC name of 5-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 166487006) is 5-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide.
What is the SMILES notation for 5-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The canonical SMILES for 5-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide is NC(=O)c1cc(-c2ccc(OC[C@@H]3COCCO3)cc2)c(C(F)(F)F)[nH]c1=O.
What is the InChIKey of 5-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The InChIKey is NIRHPFZJADBUCF-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H17F3N2O5/c19-18(20,21)15-13(7-14(16(22)24)17(25)23-15)10-1-3-11(4-2-10)28-9-12-8-26-5-6-27-12/h1-4,7,12H,5-6,8-9H2,(H2,22,24)(H,23,25)/t12-/m0/s1.
What are the key properties of 5-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
5-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 398.34 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 166487006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).