5-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-1H-pyridin-2-one

C18H18F3N3O4S — CID 91087764

IUPAC5-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-1H-pyridin-2-one
SMILESO=c1ccc(S(=O)(=O)N2CC=C(NOCc3cccc(C(F)(F)F)c3)CC2)c[nH]1
InChIInChI=1S/C18H18F3N3O4S/c19-18(20,21)14-3-1-2-13(10-14)12-28-23-15-6-8-24(9-7-15)29(26,27)16-4-5-17(25)22-11-16/h1-6,10-11,23H,7-9,12H2,(H,22,25)
InChIKeyOAERYGCRBCZYMQ-UHFFFAOYSA-N
MW429.42 g/mol
LogP2.39
Rot. Bonds6

About 5-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-1H-pyridin-2-one

5-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-1H-pyridin-2-one (PubChem CID 91087764) has the molecular formula C18H18F3N3O4S and a molecular weight of 429.42 g/mol. Its IUPAC name is 5-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-1H-pyridin-2-one
PubChem CID91087764
Molecular FormulaC18H18F3N3O4S
Molecular Weight429.42 g/mol
Exact Mass429.10
IUPAC Name5-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-1H-pyridin-2-one
SMILESO=c1ccc(S(=O)(=O)N2CC=C(NOCc3cccc(C(F)(F)F)c3)CC2)c[nH]1
InChIInChI=1S/C18H18F3N3O4S/c19-18(20,21)14-3-1-2-13(10-14)12-28-23-15-6-8-24(9-7-15)29(26,27)16-4-5-17(25)22-11-16/h1-6,10-11,23H,7-9,12H2,(H,22,25)
InChIKeyOAERYGCRBCZYMQ-UHFFFAOYSA-N
XLogP2.39
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.42
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[4-(3-Trifluoromethylbenzyloxyimino)piperidine-1-sulfonyl]-1H-pyridin-2-one
CID 57992945
1-ethenylsulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine
CID 91415203
1-methylsulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine
CID 91431680
1-(benzenesulfonyl)-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine
CID 91442394
5-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]piperidin-1-yl]sulfonyl-1H-pyridin-2-one
CID 143610292
6-oxo-N-phenylmethoxy-1H-pyridine-3-sulfonamide
CID 107858246

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-1H-pyridin-2-one?
The IUPAC name of 5-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-1H-pyridin-2-one (CID 91087764) is 5-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-1H-pyridin-2-one.
What is the SMILES notation for 5-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-1H-pyridin-2-one?
The canonical SMILES for 5-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-1H-pyridin-2-one is O=c1ccc(S(=O)(=O)N2CC=C(NOCc3cccc(C(F)(F)F)c3)CC2)c[nH]1.
What is the InChIKey of 5-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-1H-pyridin-2-one?
The InChIKey is OAERYGCRBCZYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O4S/c19-18(20,21)14-3-1-2-13(10-14)12-28-23-15-6-8-24(9-7-15)29(26,27)16-4-5-17(25)22-11-16/h1-6,10-11,23H,7-9,12H2,(H,22,25).
What are the key properties of 5-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-1H-pyridin-2-one?
5-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-1H-pyridin-2-one has a molecular weight of 429.42 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-1H-pyridin-2-one is sourced from PubChem (CID 91087764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).