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

C18H17ClF3N3O5S — CID 69023434

IUPAC4-[aminooxy-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]methyl]-6-chloro-1H-pyridin-2-one
SMILESNOC(=C1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1)c1cc(Cl)[nH]c(=O)c1
InChIInChI=1S/C18H17ClF3N3O5S/c19-15-9-12(10-16(26)24-15)17(30-23)11-5-7-25(8-6-11)31(27,28)14-3-1-13(2-4-14)29-18(20,21)22/h1-4,9-10H,5-8,23H2,(H,24,26)
InChIKeyXNMKRYJOGNCYCG-UHFFFAOYSA-N
MW479.86 g/mol
LogP3.01
Rot. Bonds5

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

4-[aminooxy-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]methyl]-6-chloro-1H-pyridin-2-one (PubChem CID 69023434) has the molecular formula C18H17ClF3N3O5S and a molecular weight of 479.86 g/mol. Its IUPAC name is 4-[aminooxy-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]methyl]-6-chloro-1H-pyridin-2-one.

Molecular Properties

Compound Name4-[aminooxy-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]methyl]-6-chloro-1H-pyridin-2-one
PubChem CID69023434
Molecular FormulaC18H17ClF3N3O5S
Molecular Weight479.86 g/mol
Exact Mass479.05
IUPAC Name4-[aminooxy-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]methyl]-6-chloro-1H-pyridin-2-one
SMILESNOC(=C1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1)c1cc(Cl)[nH]c(=O)c1
InChIInChI=1S/C18H17ClF3N3O5S/c19-15-9-12(10-16(26)24-15)17(30-23)11-5-7-25(8-6-11)31(27,28)14-3-1-13(2-4-14)29-18(20,21)22/h1-4,9-10H,5-8,23H2,(H,24,26)
InChIKeyXNMKRYJOGNCYCG-UHFFFAOYSA-N
XLogP3.01
TPSA114.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.86
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

N-hydroxy-3-[2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)ethyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]propanamide
CID 18678941
N-benzyl-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]acetamide
CID 46917305
N-cyclopropyl-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]acetamide
CID 46917306
N-(2-cyclopropylethyl)-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]acetamide
CID 46917380
N-(2-propan-2-yloxyethyl)-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]acetamide
CID 46917446
N-(cyclopropylmethyl)-2-methoxy-2-(1-(4-(trifluoromethoxy)phenylsulfonyl)piperidin-4-ylidene)acetamide
CID 46917450
(E)-N-(cyclopropylmethyl)-2-(1-(4-(trifluoromethoxy)phenylsulfonyl)piperidin-3-ylidene)acetamide
CID 46917525
(2E)-N-cyclopropyl-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-ylidene]acetamide
CID 46917526
6-[[[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]amino]oxymethyl]-1H-pyridin-2-one
CID 57992649
6-chloro-4-[[[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]amino]oxymethyl]-1H-pyridin-2-one
CID 57992752
6-Chloro-1-methyl-4-[[[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]amino]oxymethyl]pyridin-2-one
CID 57992849
3-[[[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]amino]oxymethyl]-1H-pyridin-2-one
CID 57992949

Frequently Asked Questions

What is the IUPAC name of 4-[aminooxy-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]methyl]-6-chloro-1H-pyridin-2-one?
The IUPAC name of 4-[aminooxy-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]methyl]-6-chloro-1H-pyridin-2-one (CID 69023434) is 4-[aminooxy-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]methyl]-6-chloro-1H-pyridin-2-one.
What is the SMILES notation for 4-[aminooxy-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]methyl]-6-chloro-1H-pyridin-2-one?
The canonical SMILES for 4-[aminooxy-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]methyl]-6-chloro-1H-pyridin-2-one is NOC(=C1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1)c1cc(Cl)[nH]c(=O)c1.
What is the InChIKey of 4-[aminooxy-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]methyl]-6-chloro-1H-pyridin-2-one?
The InChIKey is XNMKRYJOGNCYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3N3O5S/c19-15-9-12(10-16(26)24-15)17(30-23)11-5-7-25(8-6-11)31(27,28)14-3-1-13(2-4-14)29-18(20,21)22/h1-4,9-10H,5-8,23H2,(H,24,26).
What are the key properties of 4-[aminooxy-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]methyl]-6-chloro-1H-pyridin-2-one?
4-[aminooxy-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]methyl]-6-chloro-1H-pyridin-2-one has a molecular weight of 479.86 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[aminooxy-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]methyl]-6-chloro-1H-pyridin-2-one is sourced from PubChem (CID 69023434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).