[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone

C20H24F3N3O2S — CID 121314184

IUPAC[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone
SMILESC[C@@H]1CC[C@@H](n2cc(C(C)(C)O)cn2)CN1C(=O)c1ccccc1SC(F)(F)F
InChIInChI=1S/C20H24F3N3O2S/c1-13-8-9-15(26-11-14(10-24-26)19(2,3)28)12-25(13)18(27)16-6-4-5-7-17(16)29-20(21,22)23/h4-7,10-11,13,15,28H,8-9,12H2,1-3H3/t13-,15-/m1/s1
InChIKeySUDCLUIAJOQMKV-UKRRQHHQSA-N
MW427.49 g/mol
LogP4.59
Rot. Bonds4

About [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone

[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone (PubChem CID 121314184) has the molecular formula C20H24F3N3O2S and a molecular weight of 427.49 g/mol. Its IUPAC name is [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone.

Molecular Properties

Compound Name[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone
PubChem CID121314184
Molecular FormulaC20H24F3N3O2S
Molecular Weight427.49 g/mol
Exact Mass427.15
IUPAC Name[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone
SMILESC[C@@H]1CC[C@@H](n2cc(C(C)(C)O)cn2)CN1C(=O)c1ccccc1SC(F)(F)F
InChIInChI=1S/C20H24F3N3O2S/c1-13-8-9-15(26-11-14(10-24-26)19(2,3)28)12-25(13)18(27)16-6-4-5-7-17(16)29-20(21,22)23/h4-7,10-11,13,15,28H,8-9,12H2,1-3H3/t13-,15-/m1/s1
InChIKeySUDCLUIAJOQMKV-UKRRQHHQSA-N
XLogP4.59
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone?
The IUPAC name of [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone (CID 121314184) is [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone.
What is the SMILES notation for [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone?
The canonical SMILES for [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone is C[C@@H]1CC[C@@H](n2cc(C(C)(C)O)cn2)CN1C(=O)c1ccccc1SC(F)(F)F.
What is the InChIKey of [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone?
The InChIKey is SUDCLUIAJOQMKV-UKRRQHHQSA-N. The full InChI is InChI=1S/C20H24F3N3O2S/c1-13-8-9-15(26-11-14(10-24-26)19(2,3)28)12-25(13)18(27)16-6-4-5-7-17(16)29-20(21,22)23/h4-7,10-11,13,15,28H,8-9,12H2,1-3H3/t13-,15-/m1/s1.
What are the key properties of [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone?
[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone has a molecular weight of 427.49 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone is sourced from PubChem (CID 121314184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).