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

C18H18F3N3O5S — CID 69022628

IUPAC5-[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)c1ccc(=O)[nH]c1
InChIInChI=1S/C18H18F3N3O5S/c19-18(20,21)28-14-2-4-15(5-3-14)30(26,27)24-9-7-12(8-10-24)17(29-22)13-1-6-16(25)23-11-13/h1-6,11H,7-10,22H2,(H,23,25)
InChIKeyPOIRSSYEHDGCCH-UHFFFAOYSA-N
MW445.42 g/mol
LogP2.36
Rot. Bonds5

About 5-[aminooxy-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]methyl]-1H-pyridin-2-one

5-[aminooxy-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]methyl]-1H-pyridin-2-one (PubChem CID 69022628) has the molecular formula C18H18F3N3O5S and a molecular weight of 445.42 g/mol. Its IUPAC name is 5-[aminooxy-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]methyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[aminooxy-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]methyl]-1H-pyridin-2-one
PubChem CID69022628
Molecular FormulaC18H18F3N3O5S
Molecular Weight445.42 g/mol
Exact Mass445.09
IUPAC Name5-[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)c1ccc(=O)[nH]c1
InChIInChI=1S/C18H18F3N3O5S/c19-18(20,21)28-14-2-4-15(5-3-14)30(26,27)24-9-7-12(8-10-24)17(29-22)13-1-6-16(25)23-11-13/h1-6,11H,7-10,22H2,(H,23,25)
InChIKeyPOIRSSYEHDGCCH-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

4-methoxy-N-{[1-(3-methyl-2-butenoyl)-3-piperidinyl]methyl}benzenesulfonamide
CID 16188526
N-cyclopentyl-1-(4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridine-4-carboxamide
CID 20881502
4-methoxy-N-{[1-(4,4,4-trifluorobutanoyl)-3-piperidinyl]methyl}benzenesulfonamide
CID 23723550
Ethyl 4-[({1-[(4-methoxyphenyl)sulfonyl]-1,2,3,6-tetrahydropyridin-4-yl}carbonyl)amino]piperidine-1-carboxylate
CID 16189345
N-(1-methyl-6-oxo-3-pyridinyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 51092868
N-cycloheptyl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide
CID 57393388
1-(4-Methoxybenzenesulfonyl)-N-(3-methoxypropyl)-1,2,3,6-tetrahydropyridine-4-carboxamide
CID 20881514
Tert-butyl N-{1-[4-(trifluoromethoxy)benzenesulfonyl]piperidin-4-YL}carbamate
CID 45106425
Cambridge id 7082179
CID 2301174
4-[4-(Trifluoromethoxy)phenyl]sulfonylpiperazin-2-one
CID 8321478
N-benzyl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide
CID 24237774
5-fluoro-2-methoxy-N-((1-(1-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)piperidin-4-yl)methyl)benzenesulfonamide
CID 49685850

Frequently Asked Questions

What is the IUPAC name of 5-[aminooxy-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]methyl]-1H-pyridin-2-one?
The IUPAC name of 5-[aminooxy-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]methyl]-1H-pyridin-2-one (CID 69022628) is 5-[aminooxy-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]methyl]-1H-pyridin-2-one.
What is the SMILES notation for 5-[aminooxy-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]methyl]-1H-pyridin-2-one?
The canonical SMILES for 5-[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)c1ccc(=O)[nH]c1.
What is the InChIKey of 5-[aminooxy-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]methyl]-1H-pyridin-2-one?
The InChIKey is POIRSSYEHDGCCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O5S/c19-18(20,21)28-14-2-4-15(5-3-14)30(26,27)24-9-7-12(8-10-24)17(29-22)13-1-6-16(25)23-11-13/h1-6,11H,7-10,22H2,(H,23,25).
What are the key properties of 5-[aminooxy-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]methyl]-1H-pyridin-2-one?
5-[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 5-[aminooxy-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]methyl]-1H-pyridin-2-one is sourced from PubChem (CID 69022628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).