(4S)-1-(2-cyclopropylpyrimidin-5-yl)-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-2-one

C22H24F3N3O3S — CID 58348268

IUPAC(4S)-1-(2-cyclopropylpyrimidin-5-yl)-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-2-one
SMILESCC(C)([C@H]1CCN(c2cnc(C3CC3)nc2)C(=O)C1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H24F3N3O3S/c1-21(2,32(30,31)18-5-3-4-16(10-18)22(23,24)25)15-8-9-28(19(29)11-15)17-12-26-20(27-13-17)14-6-7-14/h3-5,10,12-15H,6-9,11H2,1-2H3/t15-/m0/s1
InChIKeyVSLNBINGTWBZJP-HNNXBMFYSA-N
MW467.51 g/mol
LogP4.37
Rot. Bonds5

About (4S)-1-(2-cyclopropylpyrimidin-5-yl)-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-2-one

(4S)-1-(2-cyclopropylpyrimidin-5-yl)-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-2-one (PubChem CID 58348268) has the molecular formula C22H24F3N3O3S and a molecular weight of 467.51 g/mol. Its IUPAC name is (4S)-1-(2-cyclopropylpyrimidin-5-yl)-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-2-one.

Molecular Properties

Compound Name(4S)-1-(2-cyclopropylpyrimidin-5-yl)-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-2-one
PubChem CID58348268
Molecular FormulaC22H24F3N3O3S
Molecular Weight467.51 g/mol
Exact Mass467.15
IUPAC Name(4S)-1-(2-cyclopropylpyrimidin-5-yl)-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-2-one
SMILESCC(C)([C@H]1CCN(c2cnc(C3CC3)nc2)C(=O)C1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H24F3N3O3S/c1-21(2,32(30,31)18-5-3-4-16(10-18)22(23,24)25)15-8-9-28(19(29)11-15)17-12-26-20(27-13-17)14-6-7-14/h3-5,10,12-15H,6-9,11H2,1-2H3/t15-/m0/s1
InChIKeyVSLNBINGTWBZJP-HNNXBMFYSA-N
XLogP4.37
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.51
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methane;(4S)-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-2-one
CID 161024877
(4S)-1-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-2-one
CID 58348241
(4R)-1-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-2-one
CID 45256088
1-[4-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]pyrrolidin-2-one
CID 58348202
methane;(4S)-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one
CID 159745995
(4S)-4-[2-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-2-one
CID 45254111
(4S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]pyrrolidin-2-one
CID 87350951
(4S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]piperidin-2-one
CID 58348266
1-[6-(trifluoromethyl)-2,5-dihydropyridin-3-yl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]pyrrolidin-2-one
CID 91586062
1-(2-bromo-4-methylphenyl)sulfonyl-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine
CID 71260752
1,3-oxazol-2-yl-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
CID 25256194
3-methyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]butan-1-one
CID 143785705

Frequently Asked Questions

What is the IUPAC name of (4S)-1-(2-cyclopropylpyrimidin-5-yl)-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-2-one?
The IUPAC name of (4S)-1-(2-cyclopropylpyrimidin-5-yl)-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-2-one (CID 58348268) is (4S)-1-(2-cyclopropylpyrimidin-5-yl)-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-2-one.
What is the SMILES notation for (4S)-1-(2-cyclopropylpyrimidin-5-yl)-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-2-one?
The canonical SMILES for (4S)-1-(2-cyclopropylpyrimidin-5-yl)-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-2-one is CC(C)([C@H]1CCN(c2cnc(C3CC3)nc2)C(=O)C1)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (4S)-1-(2-cyclopropylpyrimidin-5-yl)-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-2-one?
The InChIKey is VSLNBINGTWBZJP-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H24F3N3O3S/c1-21(2,32(30,31)18-5-3-4-16(10-18)22(23,24)25)15-8-9-28(19(29)11-15)17-12-26-20(27-13-17)14-6-7-14/h3-5,10,12-15H,6-9,11H2,1-2H3/t15-/m0/s1.
What are the key properties of (4S)-1-(2-cyclopropylpyrimidin-5-yl)-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-2-one?
(4S)-1-(2-cyclopropylpyrimidin-5-yl)-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-2-one has a molecular weight of 467.51 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(2-cyclopropylpyrimidin-5-yl)-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-2-one is sourced from PubChem (CID 58348268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).