tert-butyl 3-[[[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]amino]oxymethyl]piperidine-1-carboxylate

C23H32F3N3O6S — CID 87662575

IUPACtert-butyl 3-[[[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]amino]oxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CON=C2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)C1
InChIInChI=1S/C23H32F3N3O6S/c1-22(2,3)35-21(30)28-12-4-5-17(15-28)16-33-27-18-10-13-29(14-11-18)36(31,32)20-8-6-19(7-9-20)34-23(24,25)26/h6-9,17H,4-5,10-16H2,1-3H3
InChIKeyHWOUEGCUHWKYTR-UHFFFAOYSA-N
MW535.59 g/mol
LogP4.39
Rot. Bonds6

About tert-butyl 3-[[[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]amino]oxymethyl]piperidine-1-carboxylate

tert-butyl 3-[[[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]amino]oxymethyl]piperidine-1-carboxylate (PubChem CID 87662575) has the molecular formula C23H32F3N3O6S and a molecular weight of 535.59 g/mol. Its IUPAC name is tert-butyl 3-[[[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]amino]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]amino]oxymethyl]piperidine-1-carboxylate
PubChem CID87662575
Molecular FormulaC23H32F3N3O6S
Molecular Weight535.59 g/mol
Exact Mass535.20
IUPAC Nametert-butyl 3-[[[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]amino]oxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CON=C2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)C1
InChIInChI=1S/C23H32F3N3O6S/c1-22(2,3)35-21(30)28-12-4-5-17(15-28)16-33-27-18-10-13-29(14-11-18)36(31,32)20-8-6-19(7-9-20)34-23(24,25)26/h6-9,17H,4-5,10-16H2,1-3H3
InChIKeyHWOUEGCUHWKYTR-UHFFFAOYSA-N
XLogP4.39
TPSA97.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.59
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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,N-diethyl-2-[[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]amino]oxyacetamide
CID 58378610
N-pyrrolidin-1-yl-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-yl]acetamide
CID 24958593
tert-butyl (3R)-3-[(4-fluorophenyl)sulfonylmethyl]piperidine-1-carboxylate
CID 159445241
tert-butyl (3S)-3-(trifluoromethylsulfonyloxymethyl)piperidine-1-carboxylate
CID 98057054
[1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanol
CID 62373102
tert-butyl (3R)-3-(phenoxymethyl)piperidine-1-carboxylate
CID 68644853
tert-butyl 3-[[4-(hydroxymethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 155887414
tert-butyl (3S)-3-(pyridin-4-ylsulfonylmethyl)piperidine-1-carboxylate
CID 97172498
N-[(2-cyclopropyl-4-fluorophenyl)methoxy]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-imine
CID 87661063
tert-butyl 3-(methylsulfonyloxymethyl)piperidine-1-carboxylate
CID 22647269
N-[(3R)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-yl]acetamide
CID 26412918
tert-butyl 3-[(4-ethynylphenoxy)methyl]piperidine-1-carboxylate
CID 155887415

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]amino]oxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]amino]oxymethyl]piperidine-1-carboxylate (CID 87662575) is tert-butyl 3-[[[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]amino]oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]amino]oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]amino]oxymethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(CON=C2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)C1.
What is the InChIKey of tert-butyl 3-[[[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]amino]oxymethyl]piperidine-1-carboxylate?
The InChIKey is HWOUEGCUHWKYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F3N3O6S/c1-22(2,3)35-21(30)28-12-4-5-17(15-28)16-33-27-18-10-13-29(14-11-18)36(31,32)20-8-6-19(7-9-20)34-23(24,25)26/h6-9,17H,4-5,10-16H2,1-3H3.
What are the key properties of tert-butyl 3-[[[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]amino]oxymethyl]piperidine-1-carboxylate?
tert-butyl 3-[[[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]amino]oxymethyl]piperidine-1-carboxylate has a molecular weight of 535.59 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]amino]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 87662575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).