methane;(4S)-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-2-one

C21H23F6N3O3S — CID 161024877

IUPACmethane;(4S)-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-2-one
SMILESC.CC(C)([C@H]1CCN(c2ccc(C(F)(F)F)nn2)C(=O)C1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H19F6N3O3S.CH4/c1-18(2,33(31,32)14-5-3-4-13(10-14)19(21,22)23)12-8-9-29(17(30)11-12)16-7-6-15(27-28-16)20(24,25)26;/h3-7,10,12H,8-9,11H2,1-2H3;1H4/t12-;/m0./s1
InChIKeyTYVRHIXTHOVLHV-YDALLXLXSA-N
MW511.49 g/mol
LogP5.15
Rot. Bonds4

About methane;(4S)-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-2-one

methane;(4S)-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-2-one (PubChem CID 161024877) has the molecular formula C21H23F6N3O3S and a molecular weight of 511.49 g/mol. Its IUPAC name is methane;(4S)-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-2-one.

Molecular Properties

Compound Namemethane;(4S)-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-2-one
PubChem CID161024877
Molecular FormulaC21H23F6N3O3S
Molecular Weight511.49 g/mol
Exact Mass511.14
IUPAC Namemethane;(4S)-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-2-one
SMILESC.CC(C)([C@H]1CCN(c2ccc(C(F)(F)F)nn2)C(=O)C1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H19F6N3O3S.CH4/c1-18(2,33(31,32)14-5-3-4-13(10-14)19(21,22)23)12-8-9-29(17(30)11-12)16-7-6-15(27-28-16)20(24,25)26;/h3-7,10,12H,8-9,11H2,1-2H3;1H4/t12-;/m0./s1
InChIKeyTYVRHIXTHOVLHV-YDALLXLXSA-N
XLogP5.15
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.49
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-1-(2-cyclopropylpyrimidin-5-yl)-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-2-one
CID 58348268
(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-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one
CID 159745995
(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
1-[4-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]pyrrolidin-2-one
CID 58348202
(4S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]piperidin-2-one
CID 58348266
(4S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]pyrrolidin-2-one
CID 87350951
1-[6-(trifluoromethyl)-2,5-dihydropyridin-3-yl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]pyrrolidin-2-one
CID 91586062
[2-methyl-1-oxo-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-2-yl]azanium chloride
CID 87469723
2-amino-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one
CID 68569535
2-oxo-5-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carboxylic acid
CID 67134141

Frequently Asked Questions

What is the IUPAC name of methane;(4S)-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-2-one?
The IUPAC name of methane;(4S)-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-2-one (CID 161024877) is methane;(4S)-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-2-one.
What is the SMILES notation for methane;(4S)-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-2-one?
The canonical SMILES for methane;(4S)-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-2-one is C.CC(C)([C@H]1CCN(c2ccc(C(F)(F)F)nn2)C(=O)C1)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of methane;(4S)-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-2-one?
The InChIKey is TYVRHIXTHOVLHV-YDALLXLXSA-N. The full InChI is InChI=1S/C20H19F6N3O3S.CH4/c1-18(2,33(31,32)14-5-3-4-13(10-14)19(21,22)23)12-8-9-29(17(30)11-12)16-7-6-15(27-28-16)20(24,25)26;/h3-7,10,12H,8-9,11H2,1-2H3;1H4/t12-;/m0./s1.
What are the key properties of methane;(4S)-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-2-one?
methane;(4S)-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-2-one has a molecular weight of 511.49 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methane;(4S)-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-2-one is sourced from PubChem (CID 161024877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).