1-[[2-(difluoromethylsulfanyl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid

C15H18F2N2O3S — CID 122101912

IUPAC1-[[2-(difluoromethylsulfanyl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)Nc2ccccc2SC(F)F)C1
InChIInChI=1S/C15H18F2N2O3S/c1-9-6-10(13(20)21)8-19(7-9)15(22)18-11-4-2-3-5-12(11)23-14(16)17/h2-5,9-10,14H,6-8H2,1H3,(H,18,22)(H,20,21)
InChIKeyQZOBTURMRZMLCA-UHFFFAOYSA-N
MW344.38 g/mol
LogP3.58
Rot. Bonds4

About 1-[[2-(difluoromethylsulfanyl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid

1-[[2-(difluoromethylsulfanyl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122101912) has the molecular formula C15H18F2N2O3S and a molecular weight of 344.38 g/mol. Its IUPAC name is 1-[[2-(difluoromethylsulfanyl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(difluoromethylsulfanyl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122101912
Molecular FormulaC15H18F2N2O3S
Molecular Weight344.38 g/mol
Exact Mass344.10
IUPAC Name1-[[2-(difluoromethylsulfanyl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)Nc2ccccc2SC(F)F)C1
InChIInChI=1S/C15H18F2N2O3S/c1-9-6-10(13(20)21)8-19(7-9)15(22)18-11-4-2-3-5-12(11)23-14(16)17/h2-5,9-10,14H,6-8H2,1H3,(H,18,22)(H,20,21)
InChIKeyQZOBTURMRZMLCA-UHFFFAOYSA-N
XLogP3.58
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[2-(3-amino-3-oxopropyl)sulfanylphenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102324
1-[[2-(2,2-difluoroethoxy)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102580
N-[2-(difluoromethylsulfanyl)phenyl]-4-methylpiperidine-1-carboxamide
CID 115581860
1-[[2-(1,1-difluoroethyl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122103223
1-(1-benzothiophen-3-ylcarbamoyl)-5-methylpiperidine-3-carboxylic acid
CID 122102767
1-[(2,6-difluorophenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122101826
5-methyl-1-[[2-(morpholine-4-carbonyl)phenyl]carbamoyl]piperidine-3-carboxylic acid
CID 122101998
(3R,5S)-3,5-dimethyl-N-(2-prop-2-enylsulfanylphenyl)piperidine-1-carboxamide
CID 51945547
1-(1H-indol-4-ylcarbamoyl)-5-methylpiperidine-3-carboxylic acid
CID 122102272
5-methyl-1-[(1-methyl-5-phenylpyrazol-4-yl)carbamoyl]piperidine-3-carboxylic acid
CID 122103131
1-[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102597
5-methyl-1-(2-phenylethylcarbamoyl)piperidine-3-carboxylic acid
CID 122121841

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(difluoromethylsulfanyl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[[2-(difluoromethylsulfanyl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid (CID 122101912) is 1-[[2-(difluoromethylsulfanyl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[[2-(difluoromethylsulfanyl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[[2-(difluoromethylsulfanyl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(C(=O)Nc2ccccc2SC(F)F)C1.
What is the InChIKey of 1-[[2-(difluoromethylsulfanyl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is QZOBTURMRZMLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N2O3S/c1-9-6-10(13(20)21)8-19(7-9)15(22)18-11-4-2-3-5-12(11)23-14(16)17/h2-5,9-10,14H,6-8H2,1H3,(H,18,22)(H,20,21).
What are the key properties of 1-[[2-(difluoromethylsulfanyl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid?
1-[[2-(difluoromethylsulfanyl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 344.38 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(difluoromethylsulfanyl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122101912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).