5-[[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]-1H-pyridin-2-one

C18H18F3N3O5S — CID 90747246

IUPAC5-[[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]-1H-pyridin-2-one
SMILESO=c1ccc(CONC2=CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)c[nH]1
InChIInChI=1S/C18H18F3N3O5S/c19-18(20,21)29-15-2-4-16(5-3-15)30(26,27)24-9-7-14(8-10-24)23-28-12-13-1-6-17(25)22-11-13/h1-7,11,23H,8-10,12H2,(H,22,25)
InChIKeyLXMSUPZKLOGYFZ-UHFFFAOYSA-N
MW445.42 g/mol
LogP2.27
Rot. Bonds7

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

5-[[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]-1H-pyridin-2-one (PubChem CID 90747246) has the molecular formula C18H18F3N3O5S and a molecular weight of 445.42 g/mol. Its IUPAC name is 5-[[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]-1H-pyridin-2-one
PubChem CID90747246
Molecular FormulaC18H18F3N3O5S
Molecular Weight445.42 g/mol
Exact Mass445.09
IUPAC Name5-[[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]-1H-pyridin-2-one
SMILESO=c1ccc(CONC2=CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)c[nH]1
InChIInChI=1S/C18H18F3N3O5S/c19-18(20,21)29-15-2-4-16(5-3-15)30(26,27)24-9-7-14(8-10-24)23-28-12-13-1-6-17(25)22-11-13/h1-7,11,23H,8-10,12H2,(H,22,25)
InChIKeyLXMSUPZKLOGYFZ-UHFFFAOYSA-N
XLogP2.27
TPSA100.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.42
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]-1H-pyridin-2-one?
The IUPAC name of 5-[[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]-1H-pyridin-2-one (CID 90747246) is 5-[[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]-1H-pyridin-2-one.
What is the SMILES notation for 5-[[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]-1H-pyridin-2-one?
The canonical SMILES for 5-[[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]-1H-pyridin-2-one is O=c1ccc(CONC2=CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)c[nH]1.
What is the InChIKey of 5-[[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]-1H-pyridin-2-one?
The InChIKey is LXMSUPZKLOGYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O5S/c19-18(20,21)29-15-2-4-16(5-3-15)30(26,27)24-9-7-14(8-10-24)23-28-12-13-1-6-17(25)22-11-13/h1-7,11,23H,8-10,12H2,(H,22,25).
What are the key properties of 5-[[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]-1H-pyridin-2-one?
5-[[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]-1H-pyridin-2-one has a molecular weight of 445.42 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]-1H-pyridin-2-one is sourced from PubChem (CID 90747246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).