4-[4-[4-(fluoromethylsulfanyl)phenyl]-4-oxobutyl]piperidine-1-carboxylic acid

C17H22FNO3S — CID 151085565

IUPAC4-[4-[4-(fluoromethylsulfanyl)phenyl]-4-oxobutyl]piperidine-1-carboxylic acid
SMILESO=C(CCCC1CCN(C(=O)O)CC1)c1ccc(SCF)cc1
InChIInChI=1S/C17H22FNO3S/c18-12-23-15-6-4-14(5-7-15)16(20)3-1-2-13-8-10-19(11-9-13)17(21)22/h4-7,13H,1-3,8-12H2,(H,21,22)
InChIKeyMLAKEDFPVNPKRA-UHFFFAOYSA-N
MW339.43 g/mol
LogP4.45
Rot. Bonds7

About 4-[4-[4-(fluoromethylsulfanyl)phenyl]-4-oxobutyl]piperidine-1-carboxylic acid

4-[4-[4-(fluoromethylsulfanyl)phenyl]-4-oxobutyl]piperidine-1-carboxylic acid (PubChem CID 151085565) has the molecular formula C17H22FNO3S and a molecular weight of 339.43 g/mol. Its IUPAC name is 4-[4-[4-(fluoromethylsulfanyl)phenyl]-4-oxobutyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[4-(fluoromethylsulfanyl)phenyl]-4-oxobutyl]piperidine-1-carboxylic acid
PubChem CID151085565
Molecular FormulaC17H22FNO3S
Molecular Weight339.43 g/mol
Exact Mass339.13
IUPAC Name4-[4-[4-(fluoromethylsulfanyl)phenyl]-4-oxobutyl]piperidine-1-carboxylic acid
SMILESO=C(CCCC1CCN(C(=O)O)CC1)c1ccc(SCF)cc1
InChIInChI=1S/C17H22FNO3S/c18-12-23-15-6-4-14(5-7-15)16(20)3-1-2-13-8-10-19(11-9-13)17(21)22/h4-7,13H,1-3,8-12H2,(H,21,22)
InChIKeyMLAKEDFPVNPKRA-UHFFFAOYSA-N
XLogP4.45
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.43
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(4-bromophenyl)sulfanylethyl]piperidine-1-carboxylic acid
CID 155213192
4-(3-phenylpropyl)piperidine-1-carboxylic acid
CID 67759674
2,2,2-trifluoro-1-[4-(2-phenylsulfanylethyl)piperidin-1-yl]ethanone
CID 18342565
4-cyclohexyl-1-(4-methylphenyl)butan-1-one
CID 10514463
4-[3-(4-chlorophenyl)propyl]piperidine-1-carboxylic acid
CID 67084616
4-[4-(4-methylsulfinylanilino)butyl]piperidine-1-carboxylic acid
CID 141164995
4-(3-acetylsulfanylpropyl)piperidine-1-carboxylic acid
CID 154017798
4-(3-pyridin-4-yloxypropyl)piperidine-1-carboxylic acid
CID 154254683
4-[3-(methylamino)propyl]piperidine-1-carboxylic acid
CID 154017805
1-(4-fluorophenyl)-5-[4-(morpholin-4-ylmethyl)piperidin-1-yl]pentane-1,5-dione
CID 110304886
3-cyclopropyl-1-(4-fluorophenyl)propan-1-one
CID 18507946
3-cyclohexyl-1-[4-(3-methylbutylsulfanyl)phenyl]propan-1-one
CID 94780175

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(fluoromethylsulfanyl)phenyl]-4-oxobutyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[4-[4-(fluoromethylsulfanyl)phenyl]-4-oxobutyl]piperidine-1-carboxylic acid (CID 151085565) is 4-[4-[4-(fluoromethylsulfanyl)phenyl]-4-oxobutyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[4-[4-(fluoromethylsulfanyl)phenyl]-4-oxobutyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[4-[4-(fluoromethylsulfanyl)phenyl]-4-oxobutyl]piperidine-1-carboxylic acid is O=C(CCCC1CCN(C(=O)O)CC1)c1ccc(SCF)cc1.
What is the InChIKey of 4-[4-[4-(fluoromethylsulfanyl)phenyl]-4-oxobutyl]piperidine-1-carboxylic acid?
The InChIKey is MLAKEDFPVNPKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO3S/c18-12-23-15-6-4-14(5-7-15)16(20)3-1-2-13-8-10-19(11-9-13)17(21)22/h4-7,13H,1-3,8-12H2,(H,21,22).
What are the key properties of 4-[4-[4-(fluoromethylsulfanyl)phenyl]-4-oxobutyl]piperidine-1-carboxylic acid?
4-[4-[4-(fluoromethylsulfanyl)phenyl]-4-oxobutyl]piperidine-1-carboxylic acid has a molecular weight of 339.43 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(fluoromethylsulfanyl)phenyl]-4-oxobutyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 151085565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).