4-[aminooxy-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]methyl]-6-chloro-1-methylpyridin-2-one

C19H19ClF3N3O5S — CID 69021536

IUPAC4-[aminooxy-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]methyl]-6-chloro-1-methylpyridin-2-one
SMILESCn1c(Cl)cc(C(ON)=C2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)cc1=O
InChIInChI=1S/C19H19ClF3N3O5S/c1-25-16(20)10-13(11-17(25)27)18(31-24)12-6-8-26(9-7-12)32(28,29)15-4-2-14(3-5-15)30-19(21,22)23/h2-5,10-11H,6-9,24H2,1H3
InChIKeyTXUQQCLLAXJXPX-UHFFFAOYSA-N
MW493.89 g/mol
LogP3.02
Rot. Bonds5

About 4-[aminooxy-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]methyl]-6-chloro-1-methylpyridin-2-one

4-[aminooxy-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]methyl]-6-chloro-1-methylpyridin-2-one (PubChem CID 69021536) has the molecular formula C19H19ClF3N3O5S and a molecular weight of 493.89 g/mol. Its IUPAC name is 4-[aminooxy-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]methyl]-6-chloro-1-methylpyridin-2-one.

Molecular Properties

Compound Name4-[aminooxy-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]methyl]-6-chloro-1-methylpyridin-2-one
PubChem CID69021536
Molecular FormulaC19H19ClF3N3O5S
Molecular Weight493.89 g/mol
Exact Mass493.07
IUPAC Name4-[aminooxy-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]methyl]-6-chloro-1-methylpyridin-2-one
SMILESCn1c(Cl)cc(C(ON)=C2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)cc1=O
InChIInChI=1S/C19H19ClF3N3O5S/c1-25-16(20)10-13(11-17(25)27)18(31-24)12-6-8-26(9-7-12)32(28,29)15-4-2-14(3-5-15)30-19(21,22)23/h2-5,10-11H,6-9,24H2,1H3
InChIKeyTXUQQCLLAXJXPX-UHFFFAOYSA-N
XLogP3.02
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.89
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[aminooxy-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]methyl]-6-chloro-1-methylpyridin-2-one?
The IUPAC name of 4-[aminooxy-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]methyl]-6-chloro-1-methylpyridin-2-one (CID 69021536) is 4-[aminooxy-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]methyl]-6-chloro-1-methylpyridin-2-one.
What is the SMILES notation for 4-[aminooxy-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]methyl]-6-chloro-1-methylpyridin-2-one?
The canonical SMILES for 4-[aminooxy-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]methyl]-6-chloro-1-methylpyridin-2-one is Cn1c(Cl)cc(C(ON)=C2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)cc1=O.
What is the InChIKey of 4-[aminooxy-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]methyl]-6-chloro-1-methylpyridin-2-one?
The InChIKey is TXUQQCLLAXJXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF3N3O5S/c1-25-16(20)10-13(11-17(25)27)18(31-24)12-6-8-26(9-7-12)32(28,29)15-4-2-14(3-5-15)30-19(21,22)23/h2-5,10-11H,6-9,24H2,1H3.
What are the key properties of 4-[aminooxy-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]methyl]-6-chloro-1-methylpyridin-2-one?
4-[aminooxy-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]methyl]-6-chloro-1-methylpyridin-2-one has a molecular weight of 493.89 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[aminooxy-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]methyl]-6-chloro-1-methylpyridin-2-one is sourced from PubChem (CID 69021536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).