1-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-[3-fluoro-5-[hydroxy-(4-methylsulfonylphenyl)methyl]phenyl]ethanone

C27H36FNO5S — CID 158410991

IUPAC1-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-[3-fluoro-5-[hydroxy-(4-methylsulfonylphenyl)methyl]phenyl]ethanone
SMILESCCC(CC)CC1(O)CCN(C(=O)Cc2cc(F)cc(C(O)c3ccc(S(C)(=O)=O)cc3)c2)CC1
InChIInChI=1S/C27H36FNO5S/c1-4-19(5-2)18-27(32)10-12-29(13-11-27)25(30)16-20-14-22(17-23(28)15-20)26(31)21-6-8-24(9-7-21)35(3,33)34/h6-9,14-15,17,19,26,31-32H,4-5,10-13,16,18H2,1-3H3
InChIKeyTWEDCAYWGBJELO-UHFFFAOYSA-N
MW505.65 g/mol
LogP4.03
Rot. Bonds9

About 1-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-[3-fluoro-5-[hydroxy-(4-methylsulfonylphenyl)methyl]phenyl]ethanone

1-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-[3-fluoro-5-[hydroxy-(4-methylsulfonylphenyl)methyl]phenyl]ethanone (PubChem CID 158410991) has the molecular formula C27H36FNO5S and a molecular weight of 505.65 g/mol. Its IUPAC name is 1-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-[3-fluoro-5-[hydroxy-(4-methylsulfonylphenyl)methyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-[3-fluoro-5-[hydroxy-(4-methylsulfonylphenyl)methyl]phenyl]ethanone
PubChem CID158410991
Molecular FormulaC27H36FNO5S
Molecular Weight505.65 g/mol
Exact Mass505.23
IUPAC Name1-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-[3-fluoro-5-[hydroxy-(4-methylsulfonylphenyl)methyl]phenyl]ethanone
SMILESCCC(CC)CC1(O)CCN(C(=O)Cc2cc(F)cc(C(O)c3ccc(S(C)(=O)=O)cc3)c2)CC1
InChIInChI=1S/C27H36FNO5S/c1-4-19(5-2)18-27(32)10-12-29(13-11-27)25(30)16-20-14-22(17-23(28)15-20)26(31)21-6-8-24(9-7-21)35(3,33)34/h6-9,14-15,17,19,26,31-32H,4-5,10-13,16,18H2,1-3H3
InChIKeyTWEDCAYWGBJELO-UHFFFAOYSA-N
XLogP4.03
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.65
LogP ≤ 54.03
H-Bond Donors ≤ 52
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-fluoro-5-[hydroxy-(4-methylsulfonylphenyl)methyl]phenyl]ethanone?
The IUPAC name of 1-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-[3-fluoro-5-[hydroxy-(4-methylsulfonylphenyl)methyl]phenyl]ethanone (CID 158410991) is 1-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-[3-fluoro-5-[hydroxy-(4-methylsulfonylphenyl)methyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-[3-fluoro-5-[hydroxy-(4-methylsulfonylphenyl)methyl]phenyl]ethanone?
The canonical SMILES for 1-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-[3-fluoro-5-[hydroxy-(4-methylsulfonylphenyl)methyl]phenyl]ethanone is CCC(CC)CC1(O)CCN(C(=O)Cc2cc(F)cc(C(O)c3ccc(S(C)(=O)=O)cc3)c2)CC1.
What is the InChIKey of 1-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-[3-fluoro-5-[hydroxy-(4-methylsulfonylphenyl)methyl]phenyl]ethanone?
The InChIKey is TWEDCAYWGBJELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FNO5S/c1-4-19(5-2)18-27(32)10-12-29(13-11-27)25(30)16-20-14-22(17-23(28)15-20)26(31)21-6-8-24(9-7-21)35(3,33)34/h6-9,14-15,17,19,26,31-32H,4-5,10-13,16,18H2,1-3H3.
What are the key properties of 1-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-[3-fluoro-5-[hydroxy-(4-methylsulfonylphenyl)methyl]phenyl]ethanone?
1-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-[3-fluoro-5-[hydroxy-(4-methylsulfonylphenyl)methyl]phenyl]ethanone has a molecular weight of 505.65 g/mol, XLogP of 4.03, 9 rotatable bonds, 2 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-fluoro-5-[hydroxy-(4-methylsulfonylphenyl)methyl]phenyl]ethanone is sourced from PubChem (CID 158410991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).