4-[4-methylsulfanyl-3-(trifluoromethyl)anilino]piperidine-1-carboxylic acid

C14H17F3N2O2S — CID 66678654

IUPAC4-[4-methylsulfanyl-3-(trifluoromethyl)anilino]piperidine-1-carboxylic acid
SMILESCSc1ccc(NC2CCN(C(=O)O)CC2)cc1C(F)(F)F
InChIInChI=1S/C14H17F3N2O2S/c1-22-12-3-2-10(8-11(12)14(15,16)17)18-9-4-6-19(7-5-9)13(20)21/h2-3,8-9,18H,4-7H2,1H3,(H,20,21)
InChIKeyZSSCJZUIKZIZKZ-UHFFFAOYSA-N
MW334.36 g/mol
LogP3.98
Rot. Bonds3

About 4-[4-methylsulfanyl-3-(trifluoromethyl)anilino]piperidine-1-carboxylic acid

4-[4-methylsulfanyl-3-(trifluoromethyl)anilino]piperidine-1-carboxylic acid (PubChem CID 66678654) has the molecular formula C14H17F3N2O2S and a molecular weight of 334.36 g/mol. Its IUPAC name is 4-[4-methylsulfanyl-3-(trifluoromethyl)anilino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-methylsulfanyl-3-(trifluoromethyl)anilino]piperidine-1-carboxylic acid
PubChem CID66678654
Molecular FormulaC14H17F3N2O2S
Molecular Weight334.36 g/mol
Exact Mass334.10
IUPAC Name4-[4-methylsulfanyl-3-(trifluoromethyl)anilino]piperidine-1-carboxylic acid
SMILESCSc1ccc(NC2CCN(C(=O)O)CC2)cc1C(F)(F)F
InChIInChI=1S/C14H17F3N2O2S/c1-22-12-3-2-10(8-11(12)14(15,16)17)18-9-4-6-19(7-5-9)13(20)21/h2-3,8-9,18H,4-7H2,1H3,(H,20,21)
InChIKeyZSSCJZUIKZIZKZ-UHFFFAOYSA-N
XLogP3.98
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.36
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-methylsulfanyl-3-(trifluoromethyl)anilino]piperidine-1-carboxylic acid?
The IUPAC name of 4-[4-methylsulfanyl-3-(trifluoromethyl)anilino]piperidine-1-carboxylic acid (CID 66678654) is 4-[4-methylsulfanyl-3-(trifluoromethyl)anilino]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[4-methylsulfanyl-3-(trifluoromethyl)anilino]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[4-methylsulfanyl-3-(trifluoromethyl)anilino]piperidine-1-carboxylic acid is CSc1ccc(NC2CCN(C(=O)O)CC2)cc1C(F)(F)F.
What is the InChIKey of 4-[4-methylsulfanyl-3-(trifluoromethyl)anilino]piperidine-1-carboxylic acid?
The InChIKey is ZSSCJZUIKZIZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O2S/c1-22-12-3-2-10(8-11(12)14(15,16)17)18-9-4-6-19(7-5-9)13(20)21/h2-3,8-9,18H,4-7H2,1H3,(H,20,21).
What are the key properties of 4-[4-methylsulfanyl-3-(trifluoromethyl)anilino]piperidine-1-carboxylic acid?
4-[4-methylsulfanyl-3-(trifluoromethyl)anilino]piperidine-1-carboxylic acid has a molecular weight of 334.36 g/mol, XLogP of 3.98, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methylsulfanyl-3-(trifluoromethyl)anilino]piperidine-1-carboxylic acid is sourced from PubChem (CID 66678654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).