(5S)-5-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-2-one

C21H20F6N2O3S — CID 45255526

IUPAC(5S)-5-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-2-one
SMILESCC(C)([C@H]1CCC(=O)N(c2ccc(C(F)(F)F)cn2)C1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H20F6N2O3S/c1-19(2,33(31,32)16-5-3-4-13(10-16)20(22,23)24)15-7-9-18(30)29(12-15)17-8-6-14(11-28-17)21(25,26)27/h3-6,8,10-11,15H,7,9,12H2,1-2H3/t15-/m0/s1
InChIKeyOGMNHKRKJSKRON-HNNXBMFYSA-N
MW494.46 g/mol
LogP5.11
Rot. Bonds4

About (5S)-5-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-2-one

(5S)-5-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-2-one (PubChem CID 45255526) has the molecular formula C21H20F6N2O3S and a molecular weight of 494.46 g/mol. Its IUPAC name is (5S)-5-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-2-one.

Molecular Properties

Compound Name(5S)-5-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-2-one
PubChem CID45255526
Molecular FormulaC21H20F6N2O3S
Molecular Weight494.46 g/mol
Exact Mass494.11
IUPAC Name(5S)-5-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-2-one
SMILESCC(C)([C@H]1CCC(=O)N(c2ccc(C(F)(F)F)cn2)C1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H20F6N2O3S/c1-19(2,33(31,32)16-5-3-4-13(10-16)20(22,23)24)15-7-9-18(30)29(12-15)17-8-6-14(11-28-17)21(25,26)27/h3-6,8,10-11,15H,7,9,12H2,1-2H3/t15-/m0/s1
InChIKeyOGMNHKRKJSKRON-HNNXBMFYSA-N
XLogP5.11
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.46
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-2-one?
The IUPAC name of (5S)-5-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-2-one (CID 45255526) is (5S)-5-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-2-one.
What is the SMILES notation for (5S)-5-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-2-one?
The canonical SMILES for (5S)-5-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-2-one is CC(C)([C@H]1CCC(=O)N(c2ccc(C(F)(F)F)cn2)C1)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (5S)-5-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-2-one?
The InChIKey is OGMNHKRKJSKRON-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H20F6N2O3S/c1-19(2,33(31,32)16-5-3-4-13(10-16)20(22,23)24)15-7-9-18(30)29(12-15)17-8-6-14(11-28-17)21(25,26)27/h3-6,8,10-11,15H,7,9,12H2,1-2H3/t15-/m0/s1.
What are the key properties of (5S)-5-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-2-one?
(5S)-5-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-2-one has a molecular weight of 494.46 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-2-one is sourced from PubChem (CID 45255526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).