(2R)-2-(4-tert-butylphenyl)-2-hydroxy-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one

C28H36F3NO4S — CID 59447388

IUPAC(2R)-2-(4-tert-butylphenyl)-2-hydroxy-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one
SMILESCC(C)(C)c1ccc([C@@](C)(O)C(=O)N2CCC(C(C)(C)S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C28H36F3NO4S/c1-25(2,3)19-10-12-21(13-11-19)27(6,34)24(33)32-16-14-20(15-17-32)26(4,5)37(35,36)23-9-7-8-22(18-23)28(29,30)31/h7-13,18,20,34H,14-17H2,1-6H3/t27-/m1/s1
InChIKeyWSPLRSFOMVDSBR-HHHXNRCGSA-N
MW539.66 g/mol
LogP5.70
Rot. Bonds5

About (2R)-2-(4-tert-butylphenyl)-2-hydroxy-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one

(2R)-2-(4-tert-butylphenyl)-2-hydroxy-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one (PubChem CID 59447388) has the molecular formula C28H36F3NO4S and a molecular weight of 539.66 g/mol. Its IUPAC name is (2R)-2-(4-tert-butylphenyl)-2-hydroxy-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-(4-tert-butylphenyl)-2-hydroxy-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one
PubChem CID59447388
Molecular FormulaC28H36F3NO4S
Molecular Weight539.66 g/mol
Exact Mass539.23
IUPAC Name(2R)-2-(4-tert-butylphenyl)-2-hydroxy-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one
SMILESCC(C)(C)c1ccc([C@@](C)(O)C(=O)N2CCC(C(C)(C)S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C28H36F3NO4S/c1-25(2,3)19-10-12-21(13-11-19)27(6,34)24(33)32-16-14-20(15-17-32)26(4,5)37(35,36)23-9-7-8-22(18-23)28(29,30)31/h7-13,18,20,34H,14-17H2,1-6H3/t27-/m1/s1
InChIKeyWSPLRSFOMVDSBR-HHHXNRCGSA-N
XLogP5.70
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.66
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-tert-butylphenyl)-2-hydroxy-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of (2R)-2-(4-tert-butylphenyl)-2-hydroxy-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one (CID 59447388) is (2R)-2-(4-tert-butylphenyl)-2-hydroxy-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-2-(4-tert-butylphenyl)-2-hydroxy-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for (2R)-2-(4-tert-butylphenyl)-2-hydroxy-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one is CC(C)(C)c1ccc([C@@](C)(O)C(=O)N2CCC(C(C)(C)S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1.
What is the InChIKey of (2R)-2-(4-tert-butylphenyl)-2-hydroxy-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one?
The InChIKey is WSPLRSFOMVDSBR-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H36F3NO4S/c1-25(2,3)19-10-12-21(13-11-19)27(6,34)24(33)32-16-14-20(15-17-32)26(4,5)37(35,36)23-9-7-8-22(18-23)28(29,30)31/h7-13,18,20,34H,14-17H2,1-6H3/t27-/m1/s1.
What are the key properties of (2R)-2-(4-tert-butylphenyl)-2-hydroxy-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one?
(2R)-2-(4-tert-butylphenyl)-2-hydroxy-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one has a molecular weight of 539.66 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-tert-butylphenyl)-2-hydroxy-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 59447388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).