tert-butyl N-[2-oxo-2-[4-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]sulfonylanilino]ethyl]carbamate

C26H31F3N4O6S — CID 86636708

IUPACtert-butyl N-[2-oxo-2-[4-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]sulfonylanilino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)Nc1ccc(S(=O)(=O)N2CCC(=NOCc3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C26H31F3N4O6S/c1-25(2,3)39-24(35)30-16-23(34)31-20-7-9-22(10-8-20)40(36,37)33-13-11-21(12-14-33)32-38-17-18-5-4-6-19(15-18)26(27,28)29/h4-10,15H,11-14,16-17H2,1-3H3,(H,30,35)(H,31,34)
InChIKeyYPMYLIBVDHCGOZ-UHFFFAOYSA-N
MW584.62 g/mol
LogP4.53
Rot. Bonds8

About tert-butyl N-[2-oxo-2-[4-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]sulfonylanilino]ethyl]carbamate

tert-butyl N-[2-oxo-2-[4-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]sulfonylanilino]ethyl]carbamate (PubChem CID 86636708) has the molecular formula C26H31F3N4O6S and a molecular weight of 584.62 g/mol. Its IUPAC name is tert-butyl N-[2-oxo-2-[4-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]sulfonylanilino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-oxo-2-[4-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]sulfonylanilino]ethyl]carbamate
PubChem CID86636708
Molecular FormulaC26H31F3N4O6S
Molecular Weight584.62 g/mol
Exact Mass584.19
IUPAC Nametert-butyl N-[2-oxo-2-[4-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]sulfonylanilino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)Nc1ccc(S(=O)(=O)N2CCC(=NOCc3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C26H31F3N4O6S/c1-25(2,3)39-24(35)30-16-23(34)31-20-7-9-22(10-8-20)40(36,37)33-13-11-21(12-14-33)32-38-17-18-5-4-6-19(15-18)26(27,28)29/h4-10,15H,11-14,16-17H2,1-3H3,(H,30,35)(H,31,34)
InChIKeyYPMYLIBVDHCGOZ-UHFFFAOYSA-N
XLogP4.53
TPSA126.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.62
LogP ≤ 54.53
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-oxo-2-[4-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]sulfonylanilino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-oxo-2-[4-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]sulfonylanilino]ethyl]carbamate (CID 86636708) is tert-butyl N-[2-oxo-2-[4-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]sulfonylanilino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-oxo-2-[4-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]sulfonylanilino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-oxo-2-[4-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]sulfonylanilino]ethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)Nc1ccc(S(=O)(=O)N2CCC(=NOCc3cccc(C(F)(F)F)c3)CC2)cc1.
What is the InChIKey of tert-butyl N-[2-oxo-2-[4-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]sulfonylanilino]ethyl]carbamate?
The InChIKey is YPMYLIBVDHCGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N4O6S/c1-25(2,3)39-24(35)30-16-23(34)31-20-7-9-22(10-8-20)40(36,37)33-13-11-21(12-14-33)32-38-17-18-5-4-6-19(15-18)26(27,28)29/h4-10,15H,11-14,16-17H2,1-3H3,(H,30,35)(H,31,34).
What are the key properties of tert-butyl N-[2-oxo-2-[4-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]sulfonylanilino]ethyl]carbamate?
tert-butyl N-[2-oxo-2-[4-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]sulfonylanilino]ethyl]carbamate has a molecular weight of 584.62 g/mol, XLogP of 4.53, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-oxo-2-[4-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]sulfonylanilino]ethyl]carbamate is sourced from PubChem (CID 86636708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).