(4S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]piperidin-2-one

C22H20F7NO4S — CID 58348266

IUPAC(4S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]piperidin-2-one
SMILESCC(C)([C@H]1CCN(c2ccc(C(F)(F)F)cc2F)C(=O)C1)S(=O)(=O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C22H20F7NO4S/c1-20(2,35(32,33)16-5-3-4-15(12-16)34-22(27,28)29)13-8-9-30(19(31)11-13)18-7-6-14(10-17(18)23)21(24,25)26/h3-7,10,12-13H,8-9,11H2,1-2H3/t13-/m0/s1
InChIKeyOBJPADNWAMWRIX-ZDUSSCGKSA-N
MW527.46 g/mol
LogP5.74
Rot. Bonds5

About (4S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]piperidin-2-one

(4S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]piperidin-2-one (PubChem CID 58348266) has the molecular formula C22H20F7NO4S and a molecular weight of 527.46 g/mol. Its IUPAC name is (4S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]piperidin-2-one.

Molecular Properties

Compound Name(4S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]piperidin-2-one
PubChem CID58348266
Molecular FormulaC22H20F7NO4S
Molecular Weight527.46 g/mol
Exact Mass527.10
IUPAC Name(4S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]piperidin-2-one
SMILESCC(C)([C@H]1CCN(c2ccc(C(F)(F)F)cc2F)C(=O)C1)S(=O)(=O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C22H20F7NO4S/c1-20(2,35(32,33)16-5-3-4-15(12-16)34-22(27,28)29)13-8-9-30(19(31)11-13)18-7-6-14(10-17(18)23)21(24,25)26/h3-7,10,12-13H,8-9,11H2,1-2H3/t13-/m0/s1
InChIKeyOBJPADNWAMWRIX-ZDUSSCGKSA-N
XLogP5.74
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.46
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]pyrrolidin-2-one
CID 87350951
(4R)-1-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-2-one
CID 45256088
methane;(4S)-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-2-one
CID 161024877
(4S)-1-(2-cyclopropylpyrimidin-5-yl)-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-2-one
CID 58348268
1-[4-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]pyrrolidin-2-one
CID 58348202
(3-fluorophenyl)-[4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
CID 59447423
(4S)-1-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-2-one
CID 58348241
(4S)-4-[2-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-2-one
CID 45254111
methane;(4S)-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one
CID 159745995
[2-(2,2-difluoroethyl)phenyl]-[4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
CID 70262517
[2-methyl-1-oxo-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-2-yl]azanium chloride
CID 87469723
tert-butyl N-[(2R)-3-methyl-1-oxo-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]butan-2-yl]carbamate
CID 59447430

Frequently Asked Questions

What is the IUPAC name of (4S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]piperidin-2-one?
The IUPAC name of (4S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]piperidin-2-one (CID 58348266) is (4S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]piperidin-2-one.
What is the SMILES notation for (4S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]piperidin-2-one?
The canonical SMILES for (4S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]piperidin-2-one is CC(C)([C@H]1CCN(c2ccc(C(F)(F)F)cc2F)C(=O)C1)S(=O)(=O)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of (4S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]piperidin-2-one?
The InChIKey is OBJPADNWAMWRIX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H20F7NO4S/c1-20(2,35(32,33)16-5-3-4-15(12-16)34-22(27,28)29)13-8-9-30(19(31)11-13)18-7-6-14(10-17(18)23)21(24,25)26/h3-7,10,12-13H,8-9,11H2,1-2H3/t13-/m0/s1.
What are the key properties of (4S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]piperidin-2-one?
(4S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]piperidin-2-one has a molecular weight of 527.46 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]piperidin-2-one is sourced from PubChem (CID 58348266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).