tert-butyl 4-[[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]piperidine-1-carboxylate

C23H32F3N3O6S — CID 90709929

IUPACtert-butyl 4-[[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CONC2=CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)CC1
InChIInChI=1S/C23H32F3N3O6S/c1-22(2,3)35-21(30)28-12-8-17(9-13-28)16-33-27-18-10-14-29(15-11-18)36(31,32)20-6-4-19(5-7-20)34-23(24,25)26/h4-7,10,17,27H,8-9,11-16H2,1-3H3
InChIKeyBZNHXTSRGXTEFM-UHFFFAOYSA-N
MW535.59 g/mol
LogP4.03
Rot. Bonds7

About tert-butyl 4-[[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]piperidine-1-carboxylate

tert-butyl 4-[[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]piperidine-1-carboxylate (PubChem CID 90709929) has the molecular formula C23H32F3N3O6S and a molecular weight of 535.59 g/mol. Its IUPAC name is tert-butyl 4-[[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]piperidine-1-carboxylate
PubChem CID90709929
Molecular FormulaC23H32F3N3O6S
Molecular Weight535.59 g/mol
Exact Mass535.20
IUPAC Nametert-butyl 4-[[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CONC2=CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)CC1
InChIInChI=1S/C23H32F3N3O6S/c1-22(2,3)35-21(30)28-12-8-17(9-13-28)16-33-27-18-10-14-29(15-11-18)36(31,32)20-6-4-19(5-7-20)34-23(24,25)26/h4-7,10,17,27H,8-9,11-16H2,1-3H3
InChIKeyBZNHXTSRGXTEFM-UHFFFAOYSA-N
XLogP4.03
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.59
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]piperidine-1-carboxylate (CID 90709929) is tert-butyl 4-[[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CONC2=CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)CC1.
What is the InChIKey of tert-butyl 4-[[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]piperidine-1-carboxylate?
The InChIKey is BZNHXTSRGXTEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F3N3O6S/c1-22(2,3)35-21(30)28-12-8-17(9-13-28)16-33-27-18-10-14-29(15-11-18)36(31,32)20-6-4-19(5-7-20)34-23(24,25)26/h4-7,10,17,27H,8-9,11-16H2,1-3H3.
What are the key properties of tert-butyl 4-[[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]piperidine-1-carboxylate?
tert-butyl 4-[[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]piperidine-1-carboxylate has a molecular weight of 535.59 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 90709929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).