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

C24H27ClF3NO4S — CID 59447265

IUPAC(2S)-3-(4-chlorophenyl)-2-hydroxy-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one
SMILESCC(C)(C1CCN(C(=O)[C@@H](O)Cc2ccc(Cl)cc2)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H27ClF3NO4S/c1-23(2,34(32,33)20-5-3-4-18(15-20)24(26,27)28)17-10-12-29(13-11-17)22(31)21(30)14-16-6-8-19(25)9-7-16/h3-9,15,17,21,30H,10-14H2,1-2H3/t21-/m0/s1
InChIKeyMUBVBHADPKYMPE-NRFANRHFSA-N
MW518.00 g/mol
LogP4.75
Rot. Bonds6

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

(2S)-3-(4-chlorophenyl)-2-hydroxy-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one (PubChem CID 59447265) has the molecular formula C24H27ClF3NO4S and a molecular weight of 518.00 g/mol. Its IUPAC name is (2S)-3-(4-chlorophenyl)-2-hydroxy-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-3-(4-chlorophenyl)-2-hydroxy-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one
PubChem CID59447265
Molecular FormulaC24H27ClF3NO4S
Molecular Weight518.00 g/mol
Exact Mass517.13
IUPAC Name(2S)-3-(4-chlorophenyl)-2-hydroxy-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one
SMILESCC(C)(C1CCN(C(=O)[C@@H](O)Cc2ccc(Cl)cc2)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H27ClF3NO4S/c1-23(2,34(32,33)20-5-3-4-18(15-20)24(26,27)28)17-10-12-29(13-11-17)22(31)21(30)14-16-6-8-19(25)9-7-16/h3-9,15,17,21,30H,10-14H2,1-2H3/t21-/m0/s1
InChIKeyMUBVBHADPKYMPE-NRFANRHFSA-N
XLogP4.75
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.00
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-chlorophenyl)-2-hydroxy-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of (2S)-3-(4-chlorophenyl)-2-hydroxy-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one (CID 59447265) is (2S)-3-(4-chlorophenyl)-2-hydroxy-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-3-(4-chlorophenyl)-2-hydroxy-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for (2S)-3-(4-chlorophenyl)-2-hydroxy-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one is CC(C)(C1CCN(C(=O)[C@@H](O)Cc2ccc(Cl)cc2)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (2S)-3-(4-chlorophenyl)-2-hydroxy-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one?
The InChIKey is MUBVBHADPKYMPE-NRFANRHFSA-N. The full InChI is InChI=1S/C24H27ClF3NO4S/c1-23(2,34(32,33)20-5-3-4-18(15-20)24(26,27)28)17-10-12-29(13-11-17)22(31)21(30)14-16-6-8-19(25)9-7-16/h3-9,15,17,21,30H,10-14H2,1-2H3/t21-/m0/s1.
What are the key properties of (2S)-3-(4-chlorophenyl)-2-hydroxy-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one?
(2S)-3-(4-chlorophenyl)-2-hydroxy-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one has a molecular weight of 518.00 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-chlorophenyl)-2-hydroxy-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 59447265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).