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

C18H18F3N3O5S — CID 69022238

IUPAC6-[aminooxy-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]methyl]-1H-pyridin-2-one
SMILESNOC(=C1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1)c1cccc(=O)[nH]1
InChIInChI=1S/C18H18F3N3O5S/c19-18(20,21)28-13-4-6-14(7-5-13)30(26,27)24-10-8-12(9-11-24)17(29-22)15-2-1-3-16(25)23-15/h1-7H,8-11,22H2,(H,23,25)
InChIKeyHFYVBOCBWPAING-UHFFFAOYSA-N
MW445.42 g/mol
LogP2.36
Rot. Bonds5

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

6-[aminooxy-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]methyl]-1H-pyridin-2-one (PubChem CID 69022238) has the molecular formula C18H18F3N3O5S and a molecular weight of 445.42 g/mol. Its IUPAC name is 6-[aminooxy-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]methyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name6-[aminooxy-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]methyl]-1H-pyridin-2-one
PubChem CID69022238
Molecular FormulaC18H18F3N3O5S
Molecular Weight445.42 g/mol
Exact Mass445.09
IUPAC Name6-[aminooxy-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]methyl]-1H-pyridin-2-one
SMILESNOC(=C1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1)c1cccc(=O)[nH]1
InChIInChI=1S/C18H18F3N3O5S/c19-18(20,21)28-13-4-6-14(7-5-13)30(26,27)24-10-8-12(9-11-24)17(29-22)15-2-1-3-16(25)23-15/h1-7H,8-11,22H2,(H,23,25)
InChIKeyHFYVBOCBWPAING-UHFFFAOYSA-N
XLogP2.36
TPSA114.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.42
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-(1-methyl-6-oxo-3-pyridinyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 51092868
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
(Z)-N-cyclopropyl-2-methoxy-3-(1-(4-(trifluoromethoxy)phenylsulfonyl)piperidin-4-yl)acrylamide
CID 46917451
(E)-N-cyclopropyl-2-methoxy-3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]prop-2-enamide
CID 46917524
(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
2-[[[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]amino]oxymethyl]-1H-pyridin-4-one
CID 57992631
6-[[[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]amino]oxymethyl]-1H-pyridin-2-one
CID 57992649

Frequently Asked Questions

What is the IUPAC name of 6-[aminooxy-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]methyl]-1H-pyridin-2-one?
The IUPAC name of 6-[aminooxy-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]methyl]-1H-pyridin-2-one (CID 69022238) is 6-[aminooxy-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]methyl]-1H-pyridin-2-one.
What is the SMILES notation for 6-[aminooxy-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]methyl]-1H-pyridin-2-one?
The canonical SMILES for 6-[aminooxy-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]methyl]-1H-pyridin-2-one is NOC(=C1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1)c1cccc(=O)[nH]1.
What is the InChIKey of 6-[aminooxy-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]methyl]-1H-pyridin-2-one?
The InChIKey is HFYVBOCBWPAING-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O5S/c19-18(20,21)28-13-4-6-14(7-5-13)30(26,27)24-10-8-12(9-11-24)17(29-22)15-2-1-3-16(25)23-15/h1-7H,8-11,22H2,(H,23,25).
What are the key properties of 6-[aminooxy-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]methyl]-1H-pyridin-2-one?
6-[aminooxy-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]methyl]-1H-pyridin-2-one has a molecular weight of 445.42 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[aminooxy-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]methyl]-1H-pyridin-2-one is sourced from PubChem (CID 69022238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).