4-methyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperidine-4-carboxylic acid

C11H17F3N2O3S — CID 106431715

IUPAC4-methyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperidine-4-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)NCCSC(F)(F)F)CC1
InChIInChI=1S/C11H17F3N2O3S/c1-10(8(17)18)2-5-16(6-3-10)9(19)15-4-7-20-11(12,13)14/h2-7H2,1H3,(H,15,19)(H,17,18)
InChIKeyRKDYJMKMKPYBSY-UHFFFAOYSA-N
MW314.33 g/mol
LogP2.14
Rot. Bonds4

About 4-methyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperidine-4-carboxylic acid

4-methyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperidine-4-carboxylic acid (PubChem CID 106431715) has the molecular formula C11H17F3N2O3S and a molecular weight of 314.33 g/mol. Its IUPAC name is 4-methyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperidine-4-carboxylic acid
PubChem CID106431715
Molecular FormulaC11H17F3N2O3S
Molecular Weight314.33 g/mol
Exact Mass314.09
IUPAC Name4-methyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperidine-4-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)NCCSC(F)(F)F)CC1
InChIInChI=1S/C11H17F3N2O3S/c1-10(8(17)18)2-5-16(6-3-10)9(19)15-4-7-20-11(12,13)14/h2-7H2,1H3,(H,15,19)(H,17,18)
InChIKeyRKDYJMKMKPYBSY-UHFFFAOYSA-N
XLogP2.14
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperidine-4-carboxylic acid?
The IUPAC name of 4-methyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperidine-4-carboxylic acid (CID 106431715) is 4-methyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-methyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-methyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperidine-4-carboxylic acid is CC1(C(=O)O)CCN(C(=O)NCCSC(F)(F)F)CC1.
What is the InChIKey of 4-methyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperidine-4-carboxylic acid?
The InChIKey is RKDYJMKMKPYBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O3S/c1-10(8(17)18)2-5-16(6-3-10)9(19)15-4-7-20-11(12,13)14/h2-7H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 4-methyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperidine-4-carboxylic acid?
4-methyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperidine-4-carboxylic acid has a molecular weight of 314.33 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 106431715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).