3-hydroxy-2,2-dimethyl-3-phenyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one

C26H32F3NO4S — CID 59447196

IUPAC3-hydroxy-2,2-dimethyl-3-phenyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one
SMILESCC(C)(C(=O)N1CCC(C(C)(C)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)C(O)c1ccccc1
InChIInChI=1S/C26H32F3NO4S/c1-24(2,22(31)18-9-6-5-7-10-18)23(32)30-15-13-19(14-16-30)25(3,4)35(33,34)21-12-8-11-20(17-21)26(27,28)29/h5-12,17,19,22,31H,13-16H2,1-4H3
InChIKeyZBZHHGOAYHORML-UHFFFAOYSA-N
MW511.61 g/mol
LogP5.26
Rot. Bonds6

About 3-hydroxy-2,2-dimethyl-3-phenyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one

3-hydroxy-2,2-dimethyl-3-phenyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one (PubChem CID 59447196) has the molecular formula C26H32F3NO4S and a molecular weight of 511.61 g/mol. Its IUPAC name is 3-hydroxy-2,2-dimethyl-3-phenyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-hydroxy-2,2-dimethyl-3-phenyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one
PubChem CID59447196
Molecular FormulaC26H32F3NO4S
Molecular Weight511.61 g/mol
Exact Mass511.20
IUPAC Name3-hydroxy-2,2-dimethyl-3-phenyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one
SMILESCC(C)(C(=O)N1CCC(C(C)(C)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)C(O)c1ccccc1
InChIInChI=1S/C26H32F3NO4S/c1-24(2,22(31)18-9-6-5-7-10-18)23(32)30-15-13-19(14-16-30)25(3,4)35(33,34)21-12-8-11-20(17-21)26(27,28)29/h5-12,17,19,22,31H,13-16H2,1-4H3
InChIKeyZBZHHGOAYHORML-UHFFFAOYSA-N
XLogP5.26
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.61
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-hydroxy-2,2-dimethyl-3-phenyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one 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 3-hydroxy-2,2-dimethyl-3-phenyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-hydroxy-2,2-dimethyl-3-phenyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one (CID 59447196) is 3-hydroxy-2,2-dimethyl-3-phenyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-hydroxy-2,2-dimethyl-3-phenyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-hydroxy-2,2-dimethyl-3-phenyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one is CC(C)(C(=O)N1CCC(C(C)(C)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)C(O)c1ccccc1.
What is the InChIKey of 3-hydroxy-2,2-dimethyl-3-phenyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one?
The InChIKey is ZBZHHGOAYHORML-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3NO4S/c1-24(2,22(31)18-9-6-5-7-10-18)23(32)30-15-13-19(14-16-30)25(3,4)35(33,34)21-12-8-11-20(17-21)26(27,28)29/h5-12,17,19,22,31H,13-16H2,1-4H3.
What are the key properties of 3-hydroxy-2,2-dimethyl-3-phenyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one?
3-hydroxy-2,2-dimethyl-3-phenyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one has a molecular weight of 511.61 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2,2-dimethyl-3-phenyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 59447196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).