[2-methyl-1-oxo-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-2-yl]azanium chloride

C19H28ClF3N2O3S — CID 87469723

About [2-methyl-1-oxo-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-2-yl]azanium chloride

[2-methyl-1-oxo-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-2-yl]azanium chloride (PubChem CID 87469723) has the molecular formula C19H28ClF3N2O3S and a molecular weight of 456.96 g/mol. Its IUPAC name is [2-methyl-1-oxo-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-2-yl]azanium chloride.

Molecular Properties

• Compound Name: [2-methyl-1-oxo-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-2-yl]azanium chloride
• PubChem CID: 87469723
• Molecular Formula: C19H28ClF3N2O3S
• Molecular Weight: 456.96 g/mol
• Exact Mass: 456.15
• IUPAC Name: [2-methyl-1-oxo-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-2-yl]azanium chloride
• SMILES: CC(C)([NH3+])C(=O)N1CCC(C(C)(C)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.[Cl-]
• InChI: InChI=1S/C19H27F3N2O3S.ClH/c1-17(2,23)16(25)24-10-8-13(9-11-24)18(3,4)28(26,27)15-7-5-6-14(12-15)19(20,21)22;/h5-7,12-13H,8-11,23H2,1-4H3;1H
• InChIKey: UJPKYCDNKQBNAW-UHFFFAOYSA-N
• XLogP: -0.48
• TPSA: 82.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.96
LogP ≤ 5	-0.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-oxo-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-2-yl]azanium chloride?

The IUPAC name of [2-methyl-1-oxo-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-2-yl]azanium chloride (CID 87469723) is [2-methyl-1-oxo-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-2-yl]azanium chloride.

What is the SMILES notation for [2-methyl-1-oxo-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-2-yl]azanium chloride?

The canonical SMILES for [2-methyl-1-oxo-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-2-yl]azanium chloride is CC(C)([NH3+])C(=O)N1CCC(C(C)(C)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.[Cl-].

What is the InChIKey of [2-methyl-1-oxo-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-2-yl]azanium chloride?

The InChIKey is UJPKYCDNKQBNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3N2O3S.ClH/c1-17(2,23)16(25)24-10-8-13(9-11-24)18(3,4)28(26,27)15-7-5-6-14(12-15)19(20,21)22;/h5-7,12-13H,8-11,23H2,1-4H3;1H.

What are the key properties of [2-methyl-1-oxo-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-2-yl]azanium chloride?

[2-methyl-1-oxo-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-2-yl]azanium chloride has a molecular weight of 456.96 g/mol, XLogP of -0.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methyl-1-oxo-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-2-yl]azanium chloride is sourced from PubChem (CID 87469723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).