(2R)-2-(4-chlorophenyl)-2-hydroxy-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]ethanone

C23H25ClF3NO4S — CID 59447364

IUPAC(2R)-2-(4-chlorophenyl)-2-hydroxy-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]ethanone
SMILESCC(C)(C1CCN(C(=O)[C@H](O)c2ccc(Cl)cc2)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H25ClF3NO4S/c1-22(2,33(31,32)19-5-3-4-17(14-19)23(25,26)27)16-10-12-28(13-11-16)21(30)20(29)15-6-8-18(24)9-7-15/h3-9,14,16,20,29H,10-13H2,1-2H3/t20-/m1/s1
InChIKeyDYLHRVLDJMQFEQ-HXUWFJFHSA-N
MW503.97 g/mol
LogP4.88
Rot. Bonds5

About (2R)-2-(4-chlorophenyl)-2-hydroxy-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]ethanone

(2R)-2-(4-chlorophenyl)-2-hydroxy-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]ethanone (PubChem CID 59447364) has the molecular formula C23H25ClF3NO4S and a molecular weight of 503.97 g/mol. Its IUPAC name is (2R)-2-(4-chlorophenyl)-2-hydroxy-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name(2R)-2-(4-chlorophenyl)-2-hydroxy-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]ethanone
PubChem CID59447364
Molecular FormulaC23H25ClF3NO4S
Molecular Weight503.97 g/mol
Exact Mass503.11
IUPAC Name(2R)-2-(4-chlorophenyl)-2-hydroxy-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]ethanone
SMILESCC(C)(C1CCN(C(=O)[C@H](O)c2ccc(Cl)cc2)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H25ClF3NO4S/c1-22(2,33(31,32)19-5-3-4-17(14-19)23(25,26)27)16-10-12-28(13-11-16)21(30)20(29)15-6-8-18(24)9-7-15/h3-9,14,16,20,29H,10-13H2,1-2H3/t20-/m1/s1
InChIKeyDYLHRVLDJMQFEQ-HXUWFJFHSA-N
XLogP4.88
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.97
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-chlorophenyl)-2-hydroxy-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]ethanone?
The IUPAC name of (2R)-2-(4-chlorophenyl)-2-hydroxy-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]ethanone (CID 59447364) is (2R)-2-(4-chlorophenyl)-2-hydroxy-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for (2R)-2-(4-chlorophenyl)-2-hydroxy-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]ethanone?
The canonical SMILES for (2R)-2-(4-chlorophenyl)-2-hydroxy-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]ethanone is CC(C)(C1CCN(C(=O)[C@H](O)c2ccc(Cl)cc2)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (2R)-2-(4-chlorophenyl)-2-hydroxy-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]ethanone?
The InChIKey is DYLHRVLDJMQFEQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H25ClF3NO4S/c1-22(2,33(31,32)19-5-3-4-17(14-19)23(25,26)27)16-10-12-28(13-11-16)21(30)20(29)15-6-8-18(24)9-7-15/h3-9,14,16,20,29H,10-13H2,1-2H3/t20-/m1/s1.
What are the key properties of (2R)-2-(4-chlorophenyl)-2-hydroxy-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]ethanone?
(2R)-2-(4-chlorophenyl)-2-hydroxy-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]ethanone has a molecular weight of 503.97 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-chlorophenyl)-2-hydroxy-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 59447364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).