tert-butyl 4-phenyl-4-[[6-(trifluoromethoxy)-3-pyridinyl]sulfonylamino]cyclohexane-1-carboxylate

C23H27F3N2O5S — CID 171593535

IUPACtert-butyl 4-phenyl-4-[[6-(trifluoromethoxy)-3-pyridinyl]sulfonylamino]cyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CCC(NS(=O)(=O)c2ccc(OC(F)(F)F)nc2)(c2ccccc2)CC1
InChIInChI=1S/C23H27F3N2O5S/c1-21(2,3)33-20(29)16-11-13-22(14-12-16,17-7-5-4-6-8-17)28-34(30,31)18-9-10-19(27-15-18)32-23(24,25)26/h4-10,15-16,28H,11-14H2,1-3H3
InChIKeyWIPUCJSXMVKLQW-UHFFFAOYSA-N
MW500.54 g/mol
LogP4.69
Rot. Bonds6

About tert-butyl 4-phenyl-4-[[6-(trifluoromethoxy)-3-pyridinyl]sulfonylamino]cyclohexane-1-carboxylate

tert-butyl 4-phenyl-4-[[6-(trifluoromethoxy)-3-pyridinyl]sulfonylamino]cyclohexane-1-carboxylate (PubChem CID 171593535) has the molecular formula C23H27F3N2O5S and a molecular weight of 500.54 g/mol. Its IUPAC name is tert-butyl 4-phenyl-4-[[6-(trifluoromethoxy)-3-pyridinyl]sulfonylamino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-phenyl-4-[[6-(trifluoromethoxy)-3-pyridinyl]sulfonylamino]cyclohexane-1-carboxylate
PubChem CID171593535
Molecular FormulaC23H27F3N2O5S
Molecular Weight500.54 g/mol
Exact Mass500.16
IUPAC Nametert-butyl 4-phenyl-4-[[6-(trifluoromethoxy)-3-pyridinyl]sulfonylamino]cyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CCC(NS(=O)(=O)c2ccc(OC(F)(F)F)nc2)(c2ccccc2)CC1
InChIInChI=1S/C23H27F3N2O5S/c1-21(2,3)33-20(29)16-11-13-22(14-12-16,17-7-5-4-6-8-17)28-34(30,31)18-9-10-19(27-15-18)32-23(24,25)26/h4-10,15-16,28H,11-14H2,1-3H3
InChIKeyWIPUCJSXMVKLQW-UHFFFAOYSA-N
XLogP4.69
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.54
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-phenyl-4-[[6-(trifluoromethoxy)-3-pyridinyl]sulfonylamino]cyclohexane-1-carboxylate?
The IUPAC name of tert-butyl 4-phenyl-4-[[6-(trifluoromethoxy)-3-pyridinyl]sulfonylamino]cyclohexane-1-carboxylate (CID 171593535) is tert-butyl 4-phenyl-4-[[6-(trifluoromethoxy)-3-pyridinyl]sulfonylamino]cyclohexane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-phenyl-4-[[6-(trifluoromethoxy)-3-pyridinyl]sulfonylamino]cyclohexane-1-carboxylate?
The canonical SMILES for tert-butyl 4-phenyl-4-[[6-(trifluoromethoxy)-3-pyridinyl]sulfonylamino]cyclohexane-1-carboxylate is CC(C)(C)OC(=O)C1CCC(NS(=O)(=O)c2ccc(OC(F)(F)F)nc2)(c2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-phenyl-4-[[6-(trifluoromethoxy)-3-pyridinyl]sulfonylamino]cyclohexane-1-carboxylate?
The InChIKey is WIPUCJSXMVKLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N2O5S/c1-21(2,3)33-20(29)16-11-13-22(14-12-16,17-7-5-4-6-8-17)28-34(30,31)18-9-10-19(27-15-18)32-23(24,25)26/h4-10,15-16,28H,11-14H2,1-3H3.
What are the key properties of tert-butyl 4-phenyl-4-[[6-(trifluoromethoxy)-3-pyridinyl]sulfonylamino]cyclohexane-1-carboxylate?
tert-butyl 4-phenyl-4-[[6-(trifluoromethoxy)-3-pyridinyl]sulfonylamino]cyclohexane-1-carboxylate has a molecular weight of 500.54 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-phenyl-4-[[6-(trifluoromethoxy)-3-pyridinyl]sulfonylamino]cyclohexane-1-carboxylate is sourced from PubChem (CID 171593535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).