N-(5-methylhexan-2-yl)-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxyacetamide

C21H30F3N3O4S — CID 25126905

IUPACN-(5-methylhexan-2-yl)-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxyacetamide
SMILESCC(C)CCC(C)NC(=O)CON=C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H30F3N3O4S/c1-15(2)7-8-16(3)25-20(28)14-31-26-18-9-11-27(12-10-18)32(29,30)19-6-4-5-17(13-19)21(22,23)24/h4-6,13,15-16H,7-12,14H2,1-3H3,(H,25,28)
InChIKeyWRIXVLPHKBSQCR-UHFFFAOYSA-N
MW477.55 g/mol
LogP3.80
Rot. Bonds9

About N-(5-methylhexan-2-yl)-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxyacetamide

N-(5-methylhexan-2-yl)-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxyacetamide (PubChem CID 25126905) has the molecular formula C21H30F3N3O4S and a molecular weight of 477.55 g/mol. Its IUPAC name is N-(5-methylhexan-2-yl)-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxyacetamide.

Molecular Properties

Compound NameN-(5-methylhexan-2-yl)-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxyacetamide
PubChem CID25126905
Molecular FormulaC21H30F3N3O4S
Molecular Weight477.55 g/mol
Exact Mass477.19
IUPAC NameN-(5-methylhexan-2-yl)-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxyacetamide
SMILESCC(C)CCC(C)NC(=O)CON=C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H30F3N3O4S/c1-15(2)7-8-16(3)25-20(28)14-31-26-18-9-11-27(12-10-18)32(29,30)19-6-4-5-17(13-19)21(22,23)24/h4-6,13,15-16H,7-12,14H2,1-3H3,(H,25,28)
InChIKeyWRIXVLPHKBSQCR-UHFFFAOYSA-N
XLogP3.80
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.55
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1-hydroxypropan-2-yl)-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxyacetamide
CID 25125239
N',N'-dimethyl-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxyacetohydrazide
CID 25126578
2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxyacetic acid
CID 86656254
N-(2-methoxyethyl)-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxyacetamide
CID 25126240
2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxy-N-(2,4,4-trimethylpentan-2-yl)acetamide
CID 58378616
N-cyclohexyl-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxyacetamide
CID 25123572
N-(4-chlorophenyl)-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxyacetamide
CID 25125238
N-[(3-fluorophenyl)methyl]-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxyacetamide
CID 25125236
N-[(2S)-pentan-2-yl]-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8748463
N-butan-2-yl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide
CID 42913680
N-propan-2-yl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide
CID 40752351
[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino] N-(3-fluorophenyl)carbamate
CID 87366938

Frequently Asked Questions

What is the IUPAC name of N-(5-methylhexan-2-yl)-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxyacetamide?
The IUPAC name of N-(5-methylhexan-2-yl)-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxyacetamide (CID 25126905) is N-(5-methylhexan-2-yl)-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxyacetamide.
What is the SMILES notation for N-(5-methylhexan-2-yl)-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxyacetamide?
The canonical SMILES for N-(5-methylhexan-2-yl)-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxyacetamide is CC(C)CCC(C)NC(=O)CON=C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-(5-methylhexan-2-yl)-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxyacetamide?
The InChIKey is WRIXVLPHKBSQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F3N3O4S/c1-15(2)7-8-16(3)25-20(28)14-31-26-18-9-11-27(12-10-18)32(29,30)19-6-4-5-17(13-19)21(22,23)24/h4-6,13,15-16H,7-12,14H2,1-3H3,(H,25,28).
What are the key properties of N-(5-methylhexan-2-yl)-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxyacetamide?
N-(5-methylhexan-2-yl)-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxyacetamide has a molecular weight of 477.55 g/mol, XLogP of 3.80, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methylhexan-2-yl)-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxyacetamide is sourced from PubChem (CID 25126905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).