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

C24H21F4N3O5S — CID 91476706

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

1-(4-fluorophenyl)-5-[[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]pyridin-2-one (PubChem CID 91476706) has the molecular formula C24H21F4N3O5S and a molecular weight of 539.51 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-5-[[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]pyridin-2-one.

Molecular Properties

• Compound Name: 1-(4-fluorophenyl)-5-[[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]pyridin-2-one
• PubChem CID: 91476706
• Molecular Formula: C24H21F4N3O5S
• Molecular Weight: 539.51 g/mol
• Exact Mass: 539.11
• IUPAC Name: 1-(4-fluorophenyl)-5-[[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]pyridin-2-one
• SMILES: O=c1ccc(CONC2=CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)cn1-c1ccc(F)cc1
• InChI: InChI=1S/C24H21F4N3O5S/c25-18-2-4-20(5-3-18)31-15-17(1-10-23(31)32)16-35-29-19-11-13-30(14-12-19)37(33,34)22-8-6-21(7-9-22)36-24(26,27)28/h1-11,15,29H,12-14,16H2
• InChIKey: XIHDDNAJAVXAGQ-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 89.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.51
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-5-[[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]pyridin-2-one?

The IUPAC name of 1-(4-fluorophenyl)-5-[[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]pyridin-2-one (CID 91476706) is 1-(4-fluorophenyl)-5-[[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]pyridin-2-one.

What is the SMILES notation for 1-(4-fluorophenyl)-5-[[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]pyridin-2-one?

The canonical SMILES for 1-(4-fluorophenyl)-5-[[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]pyridin-2-one is O=c1ccc(CONC2=CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)cn1-c1ccc(F)cc1.

What is the InChIKey of 1-(4-fluorophenyl)-5-[[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]pyridin-2-one?

The InChIKey is XIHDDNAJAVXAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F4N3O5S/c25-18-2-4-20(5-3-18)31-15-17(1-10-23(31)32)16-35-29-19-11-13-30(14-12-19)37(33,34)22-8-6-21(7-9-22)36-24(26,27)28/h1-11,15,29H,12-14,16H2.

What are the key properties of 1-(4-fluorophenyl)-5-[[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]pyridin-2-one?

1-(4-fluorophenyl)-5-[[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]pyridin-2-one has a molecular weight of 539.51 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-fluorophenyl)-5-[[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]pyridin-2-one is sourced from PubChem (CID 91476706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).