6-methyl-1-[4-(trifluoromethylsulfanyl)benzoyl]piperidine-3-carboxylic acid

C15H16F3NO3S — CID 122083736

IUPAC6-methyl-1-[4-(trifluoromethylsulfanyl)benzoyl]piperidine-3-carboxylic acid
SMILESCC1CCC(C(=O)O)CN1C(=O)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C15H16F3NO3S/c1-9-2-3-11(14(21)22)8-19(9)13(20)10-4-6-12(7-5-10)23-15(16,17)18/h4-7,9,11H,2-3,8H2,1H3,(H,21,22)
InChIKeyLFNQYWRBQBBZSY-UHFFFAOYSA-N
MW347.36 g/mol
LogP3.62
Rot. Bonds3

About 6-methyl-1-[4-(trifluoromethylsulfanyl)benzoyl]piperidine-3-carboxylic acid

6-methyl-1-[4-(trifluoromethylsulfanyl)benzoyl]piperidine-3-carboxylic acid (PubChem CID 122083736) has the molecular formula C15H16F3NO3S and a molecular weight of 347.36 g/mol. Its IUPAC name is 6-methyl-1-[4-(trifluoromethylsulfanyl)benzoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name6-methyl-1-[4-(trifluoromethylsulfanyl)benzoyl]piperidine-3-carboxylic acid
PubChem CID122083736
Molecular FormulaC15H16F3NO3S
Molecular Weight347.36 g/mol
Exact Mass347.08
IUPAC Name6-methyl-1-[4-(trifluoromethylsulfanyl)benzoyl]piperidine-3-carboxylic acid
SMILESCC1CCC(C(=O)O)CN1C(=O)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C15H16F3NO3S/c1-9-2-3-11(14(21)22)8-19(9)13(20)10-4-6-12(7-5-10)23-15(16,17)18/h4-7,9,11H,2-3,8H2,1H3,(H,21,22)
InChIKeyLFNQYWRBQBBZSY-UHFFFAOYSA-N
XLogP3.62
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-methyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 122084119
1-(3-fluoro-4-methylbenzoyl)-6-methylpiperidine-3-carboxylic acid
CID 122083734
1-[4-(2,2-dimethylpropylcarbamoyl)benzoyl]-6-methylpiperidine-3-carboxylic acid
CID 122113497
1-(furan-3-carbonyl)-6-methylpiperidine-3-carboxylic acid
CID 122083728
6-methyl-1-[6-(2,2,3,3-tetrafluoropropoxy)pyridine-3-carbonyl]piperidine-3-carboxylic acid
CID 122113684
6-methyl-1-(4-prop-2-enoxybenzoyl)piperidine-3-carboxylic acid
CID 122083617
6-methyl-1-[4-(5-methylpyrazol-1-yl)benzoyl]piperidine-3-carboxylic acid
CID 122114234
6-methyl-1-[4-[methyl(propan-2-yl)sulfamoyl]benzoyl]piperidine-3-carboxylic acid
CID 122114222
1-(5-fluoropyridine-3-carbonyl)-6-methylpiperidine-3-carboxylic acid
CID 122083524
[2-(hydroxymethyl)piperidin-1-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone
CID 43421260
1-[4-[[ethyl(propyl)amino]methyl]benzoyl]-6-methylpiperidine-3-carboxylic acid
CID 122113197
N-[[1-[4-(trifluoromethylsulfanyl)benzoyl]piperidin-2-yl]methyl]methanesulfonamide
CID 43073371

Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-[4-(trifluoromethylsulfanyl)benzoyl]piperidine-3-carboxylic acid?
The IUPAC name of 6-methyl-1-[4-(trifluoromethylsulfanyl)benzoyl]piperidine-3-carboxylic acid (CID 122083736) is 6-methyl-1-[4-(trifluoromethylsulfanyl)benzoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 6-methyl-1-[4-(trifluoromethylsulfanyl)benzoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 6-methyl-1-[4-(trifluoromethylsulfanyl)benzoyl]piperidine-3-carboxylic acid is CC1CCC(C(=O)O)CN1C(=O)c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 6-methyl-1-[4-(trifluoromethylsulfanyl)benzoyl]piperidine-3-carboxylic acid?
The InChIKey is LFNQYWRBQBBZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO3S/c1-9-2-3-11(14(21)22)8-19(9)13(20)10-4-6-12(7-5-10)23-15(16,17)18/h4-7,9,11H,2-3,8H2,1H3,(H,21,22).
What are the key properties of 6-methyl-1-[4-(trifluoromethylsulfanyl)benzoyl]piperidine-3-carboxylic acid?
6-methyl-1-[4-(trifluoromethylsulfanyl)benzoyl]piperidine-3-carboxylic acid has a molecular weight of 347.36 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-[4-(trifluoromethylsulfanyl)benzoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122083736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).