[(1R)-1-(4-chlorophenyl)-3-oxo-3-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propyl]azanium

C24H29ClF3N2O3S+ — CID 59447245

About [(1R)-1-(4-chlorophenyl)-3-oxo-3-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propyl]azanium

[(1R)-1-(4-chlorophenyl)-3-oxo-3-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propyl]azanium (PubChem CID 59447245) has the molecular formula C24H29ClF3N2O3S+ and a molecular weight of 518.02 g/mol. Its IUPAC name is [(1R)-1-(4-chlorophenyl)-3-oxo-3-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propyl]azanium.

Molecular Properties

• Compound Name: [(1R)-1-(4-chlorophenyl)-3-oxo-3-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propyl]azanium
• PubChem CID: 59447245
• Molecular Formula: C24H29ClF3N2O3S+
• Molecular Weight: 518.02 g/mol
• Exact Mass: 517.15
• IUPAC Name: [(1R)-1-(4-chlorophenyl)-3-oxo-3-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propyl]azanium
• SMILES: CC(C)(C1CCN(C(=O)C[C@@H]([NH3+])c2ccc(Cl)cc2)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C24H28ClF3N2O3S/c1-23(2,34(32,33)20-5-3-4-18(14-20)24(26,27)28)17-10-12-30(13-11-17)22(31)15-21(29)16-6-8-19(25)9-7-16/h3-9,14,17,21H,10-13,15,29H2,1-2H3/p+1/t21-/m1/s1
• InChIKey: GRFYXGDUDFZGCA-OAQYLSRUSA-O
• XLogP: 4.52
• TPSA: 82.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.02
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(4-chlorophenyl)-3-oxo-3-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propyl]azanium?

The IUPAC name of [(1R)-1-(4-chlorophenyl)-3-oxo-3-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propyl]azanium (CID 59447245) is [(1R)-1-(4-chlorophenyl)-3-oxo-3-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propyl]azanium.

What is the SMILES notation for [(1R)-1-(4-chlorophenyl)-3-oxo-3-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propyl]azanium?

The canonical SMILES for [(1R)-1-(4-chlorophenyl)-3-oxo-3-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propyl]azanium is CC(C)(C1CCN(C(=O)C[C@@H]([NH3+])c2ccc(Cl)cc2)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1.

What is the InChIKey of [(1R)-1-(4-chlorophenyl)-3-oxo-3-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propyl]azanium?

The InChIKey is GRFYXGDUDFZGCA-OAQYLSRUSA-O. The full InChI is InChI=1S/C24H28ClF3N2O3S/c1-23(2,34(32,33)20-5-3-4-18(14-20)24(26,27)28)17-10-12-30(13-11-17)22(31)15-21(29)16-6-8-19(25)9-7-16/h3-9,14,17,21H,10-13,15,29H2,1-2H3/p+1/t21-/m1/s1.

What are the key properties of [(1R)-1-(4-chlorophenyl)-3-oxo-3-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propyl]azanium?

[(1R)-1-(4-chlorophenyl)-3-oxo-3-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propyl]azanium has a molecular weight of 518.02 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-(4-chlorophenyl)-3-oxo-3-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propyl]azanium is sourced from PubChem (CID 59447245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).