(2S,3R)-2,3-dihydroxy-3-phenyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one

C24H28F3NO5S — CID 59447273

IUPAC(2S,3R)-2,3-dihydroxy-3-phenyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one
SMILESCC(C)(C1CCN(C(=O)[C@@H](O)[C@H](O)c2ccccc2)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H28F3NO5S/c1-23(2,34(32,33)19-10-6-9-18(15-19)24(25,26)27)17-11-13-28(14-12-17)22(31)21(30)20(29)16-7-4-3-5-8-16/h3-10,15,17,20-21,29-30H,11-14H2,1-2H3/t20-,21+/m1/s1
InChIKeyQDSCNZVSCSPEKI-RTWAWAEBSA-N
MW499.55 g/mol
LogP3.59
Rot. Bonds6

About (2S,3R)-2,3-dihydroxy-3-phenyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one

(2S,3R)-2,3-dihydroxy-3-phenyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one (PubChem CID 59447273) has the molecular formula C24H28F3NO5S and a molecular weight of 499.55 g/mol. Its IUPAC name is (2S,3R)-2,3-dihydroxy-3-phenyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S,3R)-2,3-dihydroxy-3-phenyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one
PubChem CID59447273
Molecular FormulaC24H28F3NO5S
Molecular Weight499.55 g/mol
Exact Mass499.16
IUPAC Name(2S,3R)-2,3-dihydroxy-3-phenyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one
SMILESCC(C)(C1CCN(C(=O)[C@@H](O)[C@H](O)c2ccccc2)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H28F3NO5S/c1-23(2,34(32,33)19-10-6-9-18(15-19)24(25,26)27)17-11-13-28(14-12-17)22(31)21(30)20(29)16-7-4-3-5-8-16/h3-10,15,17,20-21,29-30H,11-14H2,1-2H3/t20-,21+/m1/s1
InChIKeyQDSCNZVSCSPEKI-RTWAWAEBSA-N
XLogP3.59
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.55
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2,3-dihydroxy-3-phenyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of (2S,3R)-2,3-dihydroxy-3-phenyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one (CID 59447273) is (2S,3R)-2,3-dihydroxy-3-phenyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for (2S,3R)-2,3-dihydroxy-3-phenyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for (2S,3R)-2,3-dihydroxy-3-phenyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one is CC(C)(C1CCN(C(=O)[C@@H](O)[C@H](O)c2ccccc2)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (2S,3R)-2,3-dihydroxy-3-phenyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one?
The InChIKey is QDSCNZVSCSPEKI-RTWAWAEBSA-N. The full InChI is InChI=1S/C24H28F3NO5S/c1-23(2,34(32,33)19-10-6-9-18(15-19)24(25,26)27)17-11-13-28(14-12-17)22(31)21(30)20(29)16-7-4-3-5-8-16/h3-10,15,17,20-21,29-30H,11-14H2,1-2H3/t20-,21+/m1/s1.
What are the key properties of (2S,3R)-2,3-dihydroxy-3-phenyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one?
(2S,3R)-2,3-dihydroxy-3-phenyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one has a molecular weight of 499.55 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2,3-dihydroxy-3-phenyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 59447273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).