1-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]-2-[3-(4-methylsulfonylbenzoyl)-5-(trifluoromethyl)phenyl]ethanone

C26H30F3NO5S — CID 158410990

IUPAC1-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]-2-[3-(4-methylsulfonylbenzoyl)-5-(trifluoromethyl)phenyl]ethanone
SMILESCC(C)CC1(O)CCN(C(=O)Cc2cc(C(=O)c3ccc(S(C)(=O)=O)cc3)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C26H30F3NO5S/c1-17(2)16-25(33)8-10-30(11-9-25)23(31)14-18-12-20(15-21(13-18)26(27,28)29)24(32)19-4-6-22(7-5-19)36(3,34)35/h4-7,12-13,15,17,33H,8-11,14,16H2,1-3H3
InChIKeyUCNCJMKJIBSYSU-UHFFFAOYSA-N
MW525.59 g/mol
LogP4.28
Rot. Bonds7

About 1-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]-2-[3-(4-methylsulfonylbenzoyl)-5-(trifluoromethyl)phenyl]ethanone

1-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]-2-[3-(4-methylsulfonylbenzoyl)-5-(trifluoromethyl)phenyl]ethanone (PubChem CID 158410990) has the molecular formula C26H30F3NO5S and a molecular weight of 525.59 g/mol. Its IUPAC name is 1-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]-2-[3-(4-methylsulfonylbenzoyl)-5-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]-2-[3-(4-methylsulfonylbenzoyl)-5-(trifluoromethyl)phenyl]ethanone
PubChem CID158410990
Molecular FormulaC26H30F3NO5S
Molecular Weight525.59 g/mol
Exact Mass525.18
IUPAC Name1-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]-2-[3-(4-methylsulfonylbenzoyl)-5-(trifluoromethyl)phenyl]ethanone
SMILESCC(C)CC1(O)CCN(C(=O)Cc2cc(C(=O)c3ccc(S(C)(=O)=O)cc3)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C26H30F3NO5S/c1-17(2)16-25(33)8-10-30(11-9-25)23(31)14-18-12-20(15-21(13-18)26(27,28)29)24(32)19-4-6-22(7-5-19)36(3,34)35/h4-7,12-13,15,17,33H,8-11,14,16H2,1-3H3
InChIKeyUCNCJMKJIBSYSU-UHFFFAOYSA-N
XLogP4.28
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.59
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]-2-[3-(4-methylsulfonylbenzoyl)-5-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]-2-[3-(4-methylsulfonylbenzoyl)-5-(trifluoromethyl)phenyl]ethanone (CID 158410990) is 1-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]-2-[3-(4-methylsulfonylbenzoyl)-5-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]-2-[3-(4-methylsulfonylbenzoyl)-5-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]-2-[3-(4-methylsulfonylbenzoyl)-5-(trifluoromethyl)phenyl]ethanone is CC(C)CC1(O)CCN(C(=O)Cc2cc(C(=O)c3ccc(S(C)(=O)=O)cc3)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]-2-[3-(4-methylsulfonylbenzoyl)-5-(trifluoromethyl)phenyl]ethanone?
The InChIKey is UCNCJMKJIBSYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3NO5S/c1-17(2)16-25(33)8-10-30(11-9-25)23(31)14-18-12-20(15-21(13-18)26(27,28)29)24(32)19-4-6-22(7-5-19)36(3,34)35/h4-7,12-13,15,17,33H,8-11,14,16H2,1-3H3.
What are the key properties of 1-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]-2-[3-(4-methylsulfonylbenzoyl)-5-(trifluoromethyl)phenyl]ethanone?
1-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]-2-[3-(4-methylsulfonylbenzoyl)-5-(trifluoromethyl)phenyl]ethanone has a molecular weight of 525.59 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]-2-[3-(4-methylsulfonylbenzoyl)-5-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 158410990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).