1-[2-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-2,6-dimethylphenyl]ethenylsulfonyl]piperidin-4-one

C22H29FN2O5S — CID 77192736

IUPAC1-[2-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-2,6-dimethylphenyl]ethenylsulfonyl]piperidin-4-one
SMILESCc1cc(C(=O)N2CCC(O)(CF)CC2)cc(C)c1C=CS(=O)(=O)N1CCC(=O)CC1
InChIInChI=1S/C22H29FN2O5S/c1-16-13-18(21(27)24-10-6-22(28,15-23)7-11-24)14-17(2)20(16)5-12-31(29,30)25-8-3-19(26)4-9-25/h5,12-14,28H,3-4,6-11,15H2,1-2H3
InChIKeyULGDBDJFZGBIHT-UHFFFAOYSA-N
MW452.55 g/mol
LogP2.21
Rot. Bonds5

About 1-[2-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-2,6-dimethylphenyl]ethenylsulfonyl]piperidin-4-one

1-[2-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-2,6-dimethylphenyl]ethenylsulfonyl]piperidin-4-one (PubChem CID 77192736) has the molecular formula C22H29FN2O5S and a molecular weight of 452.55 g/mol. Its IUPAC name is 1-[2-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-2,6-dimethylphenyl]ethenylsulfonyl]piperidin-4-one.

Molecular Properties

Compound Name1-[2-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-2,6-dimethylphenyl]ethenylsulfonyl]piperidin-4-one
PubChem CID77192736
Molecular FormulaC22H29FN2O5S
Molecular Weight452.55 g/mol
Exact Mass452.18
IUPAC Name1-[2-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-2,6-dimethylphenyl]ethenylsulfonyl]piperidin-4-one
SMILESCc1cc(C(=O)N2CCC(O)(CF)CC2)cc(C)c1C=CS(=O)(=O)N1CCC(=O)CC1
InChIInChI=1S/C22H29FN2O5S/c1-16-13-18(21(27)24-10-6-22(28,15-23)7-11-24)14-17(2)20(16)5-12-31(29,30)25-8-3-19(26)4-9-25/h5,12-14,28H,3-4,6-11,15H2,1-2H3
InChIKeyULGDBDJFZGBIHT-UHFFFAOYSA-N
XLogP2.21
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[4-(3-hydroxyazetidine-1-carbonyl)-2,6-dimethylphenyl]ethenylsulfonyl]piperidin-4-one
CID 77192720
8-[2-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-2,6-dimethylphenyl]ethenylsulfonyl]-2-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 123557862
8-[(E)-2-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-fluoro-3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 89113969
2-[4-chloro-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]-8-[(E)-2-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-2,6-dimethylphenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 66818071
8-[(E)-2-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-(1,1,2,2,2-pentadeuterioethoxy)-3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 89113953
8-[(E)-2-[2,6-dimethyl-4-(4-oxopiperidine-1-carbonyl)phenyl]ethenyl]sulfonyl-2-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 66817737
2-(4-fluoro-2,3-dimethylphenyl)-8-[(E)-2-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 66817810
2-(3,4-dichlorophenyl)-8-[(E)-2-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 66817159
4-amino-1-[2-[4-(4-hydroxypiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenylsulfonyl]piperidine-4-carboxamide
CID 66817203
4-amino-1-[(E)-2-[4-(4-hydroxypiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonylpiperidine-4-carboxamide
CID 66817202
8-[(E)-2-[4-(4-hydroxypiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-2-sulfanylidene-1,8-diazaspiro[4.5]decan-4-one
CID 157441835
4-amino-1-[2-[4-(3-hydroxyazetidine-1-carbonyl)-2,6-dimethylphenyl]ethenylsulfonyl]piperidine-4-carboxamide
CID 66817321

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-2,6-dimethylphenyl]ethenylsulfonyl]piperidin-4-one?
The IUPAC name of 1-[2-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-2,6-dimethylphenyl]ethenylsulfonyl]piperidin-4-one (CID 77192736) is 1-[2-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-2,6-dimethylphenyl]ethenylsulfonyl]piperidin-4-one.
What is the SMILES notation for 1-[2-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-2,6-dimethylphenyl]ethenylsulfonyl]piperidin-4-one?
The canonical SMILES for 1-[2-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-2,6-dimethylphenyl]ethenylsulfonyl]piperidin-4-one is Cc1cc(C(=O)N2CCC(O)(CF)CC2)cc(C)c1C=CS(=O)(=O)N1CCC(=O)CC1.
What is the InChIKey of 1-[2-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-2,6-dimethylphenyl]ethenylsulfonyl]piperidin-4-one?
The InChIKey is ULGDBDJFZGBIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN2O5S/c1-16-13-18(21(27)24-10-6-22(28,15-23)7-11-24)14-17(2)20(16)5-12-31(29,30)25-8-3-19(26)4-9-25/h5,12-14,28H,3-4,6-11,15H2,1-2H3.
What are the key properties of 1-[2-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-2,6-dimethylphenyl]ethenylsulfonyl]piperidin-4-one?
1-[2-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-2,6-dimethylphenyl]ethenylsulfonyl]piperidin-4-one has a molecular weight of 452.55 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-2,6-dimethylphenyl]ethenylsulfonyl]piperidin-4-one is sourced from PubChem (CID 77192736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).