[(2S,3S)-3-hydroxy-1-oxo-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]butan-2-yl]azanium

C19H28F3N2O4S+ — CID 59447439

IUPAC[(2S,3S)-3-hydroxy-1-oxo-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]butan-2-yl]azanium
SMILESC[C@H](O)[C@H]([NH3+])C(=O)N1CCC(C(C)(C)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H27F3N2O4S/c1-12(25)16(23)17(26)24-9-7-13(8-10-24)18(2,3)29(27,28)15-6-4-5-14(11-15)19(20,21)22/h4-6,11-13,16,25H,7-10,23H2,1-3H3/p+1/t12-,16-/m0/s1
InChIKeyAYSGNHSWQXTZRX-LRDDRELGSA-O
MW437.50 g/mol
LogP1.49
Rot. Bonds5

About [(2S,3S)-3-hydroxy-1-oxo-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]butan-2-yl]azanium

[(2S,3S)-3-hydroxy-1-oxo-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]butan-2-yl]azanium (PubChem CID 59447439) has the molecular formula C19H28F3N2O4S+ and a molecular weight of 437.50 g/mol. Its IUPAC name is [(2S,3S)-3-hydroxy-1-oxo-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]butan-2-yl]azanium.

Molecular Properties

Compound Name[(2S,3S)-3-hydroxy-1-oxo-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]butan-2-yl]azanium
PubChem CID59447439
Molecular FormulaC19H28F3N2O4S+
Molecular Weight437.50 g/mol
Exact Mass437.17
IUPAC Name[(2S,3S)-3-hydroxy-1-oxo-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]butan-2-yl]azanium
SMILESC[C@H](O)[C@H]([NH3+])C(=O)N1CCC(C(C)(C)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H27F3N2O4S/c1-12(25)16(23)17(26)24-9-7-13(8-10-24)18(2,3)29(27,28)15-6-4-5-14(11-15)19(20,21)22/h4-6,11-13,16,25H,7-10,23H2,1-3H3/p+1/t12-,16-/m0/s1
InChIKeyAYSGNHSWQXTZRX-LRDDRELGSA-O
XLogP1.49
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(2S,3S)-3-hydroxy-1-oxo-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]butan-2-yl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-hydroxy-1-oxo-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]butan-2-yl]azanium?
The IUPAC name of [(2S,3S)-3-hydroxy-1-oxo-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]butan-2-yl]azanium (CID 59447439) is [(2S,3S)-3-hydroxy-1-oxo-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]butan-2-yl]azanium.
What is the SMILES notation for [(2S,3S)-3-hydroxy-1-oxo-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]butan-2-yl]azanium?
The canonical SMILES for [(2S,3S)-3-hydroxy-1-oxo-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]butan-2-yl]azanium is C[C@H](O)[C@H]([NH3+])C(=O)N1CCC(C(C)(C)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of [(2S,3S)-3-hydroxy-1-oxo-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]butan-2-yl]azanium?
The InChIKey is AYSGNHSWQXTZRX-LRDDRELGSA-O. The full InChI is InChI=1S/C19H27F3N2O4S/c1-12(25)16(23)17(26)24-9-7-13(8-10-24)18(2,3)29(27,28)15-6-4-5-14(11-15)19(20,21)22/h4-6,11-13,16,25H,7-10,23H2,1-3H3/p+1/t12-,16-/m0/s1.
What are the key properties of [(2S,3S)-3-hydroxy-1-oxo-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]butan-2-yl]azanium?
[(2S,3S)-3-hydroxy-1-oxo-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]butan-2-yl]azanium has a molecular weight of 437.50 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-hydroxy-1-oxo-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]butan-2-yl]azanium is sourced from PubChem (CID 59447439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).