[(1R)-1-cyclohexyl-2-oxo-2-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]ethyl]azanium;2,2,2-trifluoroacetate

C25H34F6N2O5S — CID 162002264

About [(1R)-1-cyclohexyl-2-oxo-2-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]ethyl]azanium;2,2,2-trifluoroacetate

[(1R)-1-cyclohexyl-2-oxo-2-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]ethyl]azanium;2,2,2-trifluoroacetate (PubChem CID 162002264) has the molecular formula C25H34F6N2O5S and a molecular weight of 588.61 g/mol. Its IUPAC name is [(1R)-1-cyclohexyl-2-oxo-2-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]ethyl]azanium;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(1R)-1-cyclohexyl-2-oxo-2-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]ethyl]azanium;2,2,2-trifluoroacetate
• PubChem CID: 162002264
• Molecular Formula: C25H34F6N2O5S
• Molecular Weight: 588.61 g/mol
• Exact Mass: 588.21
• IUPAC Name: [(1R)-1-cyclohexyl-2-oxo-2-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]ethyl]azanium;2,2,2-trifluoroacetate
• SMILES: CC(C)(C1CCN(C(=O)[C@H]([NH3+])C2CCCCC2)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C23H33F3N2O3S.C2HF3O2/c1-22(2,32(30,31)19-10-6-9-18(15-19)23(24,25)26)17-11-13-28(14-12-17)21(29)20(27)16-7-4-3-5-8-16;3-2(4,5)1(6)7/h6,9-10,15-17,20H,3-5,7-8,11-14,27H2,1-2H3;(H,6,7)/t20-;/m1./s1
• InChIKey: URIMIXZANSBUIY-VEIFNGETSA-N
• XLogP: 2.99
• TPSA: 122.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.61
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-cyclohexyl-2-oxo-2-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]ethyl]azanium;2,2,2-trifluoroacetate?

The IUPAC name of [(1R)-1-cyclohexyl-2-oxo-2-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]ethyl]azanium;2,2,2-trifluoroacetate (CID 162002264) is [(1R)-1-cyclohexyl-2-oxo-2-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]ethyl]azanium;2,2,2-trifluoroacetate.

What is the SMILES notation for [(1R)-1-cyclohexyl-2-oxo-2-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]ethyl]azanium;2,2,2-trifluoroacetate?

The canonical SMILES for [(1R)-1-cyclohexyl-2-oxo-2-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]ethyl]azanium;2,2,2-trifluoroacetate is CC(C)(C1CCN(C(=O)[C@H]([NH3+])C2CCCCC2)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1.O=C([O-])C(F)(F)F.

What is the InChIKey of [(1R)-1-cyclohexyl-2-oxo-2-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]ethyl]azanium;2,2,2-trifluoroacetate?

The InChIKey is URIMIXZANSBUIY-VEIFNGETSA-N. The full InChI is InChI=1S/C23H33F3N2O3S.C2HF3O2/c1-22(2,32(30,31)19-10-6-9-18(15-19)23(24,25)26)17-11-13-28(14-12-17)21(29)20(27)16-7-4-3-5-8-16;3-2(4,5)1(6)7/h6,9-10,15-17,20H,3-5,7-8,11-14,27H2,1-2H3;(H,6,7)/t20-;/m1./s1.

What are the key properties of [(1R)-1-cyclohexyl-2-oxo-2-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]ethyl]azanium;2,2,2-trifluoroacetate?

[(1R)-1-cyclohexyl-2-oxo-2-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]ethyl]azanium;2,2,2-trifluoroacetate has a molecular weight of 588.61 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-cyclohexyl-2-oxo-2-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]ethyl]azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 162002264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).