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

C12H19F3N2O3S — CID 106431716

IUPAC4-ethyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperidine-4-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)NCCSC(F)(F)F)CC1
InChIInChI=1S/C12H19F3N2O3S/c1-2-11(9(18)19)3-6-17(7-4-11)10(20)16-5-8-21-12(13,14)15/h2-8H2,1H3,(H,16,20)(H,18,19)
InChIKeyYUDJKKHSUSIEMK-UHFFFAOYSA-N
MW328.36 g/mol
LogP2.53
Rot. Bonds5

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

4-ethyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperidine-4-carboxylic acid (PubChem CID 106431716) has the molecular formula C12H19F3N2O3S and a molecular weight of 328.36 g/mol. Its IUPAC name is 4-ethyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperidine-4-carboxylic acid
PubChem CID106431716
Molecular FormulaC12H19F3N2O3S
Molecular Weight328.36 g/mol
Exact Mass328.11
IUPAC Name4-ethyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperidine-4-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)NCCSC(F)(F)F)CC1
InChIInChI=1S/C12H19F3N2O3S/c1-2-11(9(18)19)3-6-17(7-4-11)10(20)16-5-8-21-12(13,14)15/h2-8H2,1H3,(H,16,20)(H,18,19)
InChIKeyYUDJKKHSUSIEMK-UHFFFAOYSA-N
XLogP2.53
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 52.53
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-ethyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperidine-4-carboxylic acid?
The IUPAC name of 4-ethyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperidine-4-carboxylic acid (CID 106431716) is 4-ethyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-ethyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-ethyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperidine-4-carboxylic acid is CCC1(C(=O)O)CCN(C(=O)NCCSC(F)(F)F)CC1.
What is the InChIKey of 4-ethyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperidine-4-carboxylic acid?
The InChIKey is YUDJKKHSUSIEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O3S/c1-2-11(9(18)19)3-6-17(7-4-11)10(20)16-5-8-21-12(13,14)15/h2-8H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 4-ethyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperidine-4-carboxylic acid?
4-ethyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperidine-4-carboxylic acid has a molecular weight of 328.36 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 106431716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).