1-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-[3-(4-methylsulfonylphenoxy)-5-(trifluoromethyl)phenyl]ethanone

C27H34F3NO5S — CID 159412994

IUPAC1-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-[3-(4-methylsulfonylphenoxy)-5-(trifluoromethyl)phenyl]ethanone
SMILESCCC(CC)CC1(O)CCN(C(=O)Cc2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C27H34F3NO5S/c1-4-19(5-2)18-26(33)10-12-31(13-11-26)25(32)16-20-14-21(27(28,29)30)17-23(15-20)36-22-6-8-24(9-7-22)37(3,34)35/h6-9,14-15,17,19,33H,4-5,10-13,16,18H2,1-3H3
InChIKeyLOUSQFSIGGEYDD-UHFFFAOYSA-N
MW541.63 g/mol
LogP5.62
Rot. Bonds9

About 1-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-[3-(4-methylsulfonylphenoxy)-5-(trifluoromethyl)phenyl]ethanone

1-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-[3-(4-methylsulfonylphenoxy)-5-(trifluoromethyl)phenyl]ethanone (PubChem CID 159412994) has the molecular formula C27H34F3NO5S and a molecular weight of 541.63 g/mol. Its IUPAC name is 1-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-[3-(4-methylsulfonylphenoxy)-5-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-[3-(4-methylsulfonylphenoxy)-5-(trifluoromethyl)phenyl]ethanone
PubChem CID159412994
Molecular FormulaC27H34F3NO5S
Molecular Weight541.63 g/mol
Exact Mass541.21
IUPAC Name1-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-[3-(4-methylsulfonylphenoxy)-5-(trifluoromethyl)phenyl]ethanone
SMILESCCC(CC)CC1(O)CCN(C(=O)Cc2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C27H34F3NO5S/c1-4-19(5-2)18-26(33)10-12-31(13-11-26)25(32)16-20-14-21(27(28,29)30)17-23(15-20)36-22-6-8-24(9-7-22)37(3,34)35/h6-9,14-15,17,19,33H,4-5,10-13,16,18H2,1-3H3
InChIKeyLOUSQFSIGGEYDD-UHFFFAOYSA-N
XLogP5.62
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.63
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-[3-(4-methylsulfonylphenoxy)-5-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-[3-(4-methylsulfonylphenoxy)-5-(trifluoromethyl)phenyl]ethanone (CID 159412994) is 1-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-[3-(4-methylsulfonylphenoxy)-5-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-[3-(4-methylsulfonylphenoxy)-5-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-[3-(4-methylsulfonylphenoxy)-5-(trifluoromethyl)phenyl]ethanone is CCC(CC)CC1(O)CCN(C(=O)Cc2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-[3-(4-methylsulfonylphenoxy)-5-(trifluoromethyl)phenyl]ethanone?
The InChIKey is LOUSQFSIGGEYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3NO5S/c1-4-19(5-2)18-26(33)10-12-31(13-11-26)25(32)16-20-14-21(27(28,29)30)17-23(15-20)36-22-6-8-24(9-7-22)37(3,34)35/h6-9,14-15,17,19,33H,4-5,10-13,16,18H2,1-3H3.
What are the key properties of 1-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-[3-(4-methylsulfonylphenoxy)-5-(trifluoromethyl)phenyl]ethanone?
1-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-[3-(4-methylsulfonylphenoxy)-5-(trifluoromethyl)phenyl]ethanone has a molecular weight of 541.63 g/mol, XLogP of 5.62, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-[3-(4-methylsulfonylphenoxy)-5-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 159412994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).