tert-butyl N-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]carbamate

C17H23F3N2O5S — CID 45106425

IUPACtert-butyl N-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C17H23F3N2O5S/c1-16(2,3)27-15(23)21-12-8-10-22(11-9-12)28(24,25)14-6-4-13(5-7-14)26-17(18,19)20/h4-7,12H,8-11H2,1-3H3,(H,21,23)
InChIKeyWHUUFDUPUNXAHL-UHFFFAOYSA-N
MW424.44 g/mol
LogP3.26
Rot. Bonds4

About tert-butyl N-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]carbamate

tert-butyl N-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]carbamate (PubChem CID 45106425) has the molecular formula C17H23F3N2O5S and a molecular weight of 424.44 g/mol. Its IUPAC name is tert-butyl N-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]carbamate
PubChem CID45106425
Molecular FormulaC17H23F3N2O5S
Molecular Weight424.44 g/mol
Exact Mass424.13
IUPAC Nametert-butyl N-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C17H23F3N2O5S/c1-16(2,3)27-15(23)21-12-8-10-22(11-9-12)28(24,25)14-6-4-13(5-7-14)26-17(18,19)20/h4-7,12H,8-11H2,1-3H3,(H,21,23)
InChIKeyWHUUFDUPUNXAHL-UHFFFAOYSA-N
XLogP3.26
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]carbamate (CID 45106425) is tert-butyl N-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of tert-butyl N-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]carbamate?
The InChIKey is WHUUFDUPUNXAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N2O5S/c1-16(2,3)27-15(23)21-12-8-10-22(11-9-12)28(24,25)14-6-4-13(5-7-14)26-17(18,19)20/h4-7,12H,8-11H2,1-3H3,(H,21,23).
What are the key properties of tert-butyl N-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]carbamate?
tert-butyl N-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]carbamate has a molecular weight of 424.44 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]carbamate is sourced from PubChem (CID 45106425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).