1-[1-[2-(trifluoromethylsulfanyl)ethyl]piperidin-4-yl]pyrrole-2-carboxylic acid

C13H17F3N2O2S — CID 116616780

IUPAC1-[1-[2-(trifluoromethylsulfanyl)ethyl]piperidin-4-yl]pyrrole-2-carboxylic acid
SMILESO=C(O)c1cccn1C1CCN(CCSC(F)(F)F)CC1
InChIInChI=1S/C13H17F3N2O2S/c14-13(15,16)21-9-8-17-6-3-10(4-7-17)18-5-1-2-11(18)12(19)20/h1-2,5,10H,3-4,6-9H2,(H,19,20)
InChIKeyDNYLCWJEAAJNAF-UHFFFAOYSA-N
MW322.35 g/mol
LogP3.08
Rot. Bonds5

About 1-[1-[2-(trifluoromethylsulfanyl)ethyl]piperidin-4-yl]pyrrole-2-carboxylic acid

1-[1-[2-(trifluoromethylsulfanyl)ethyl]piperidin-4-yl]pyrrole-2-carboxylic acid (PubChem CID 116616780) has the molecular formula C13H17F3N2O2S and a molecular weight of 322.35 g/mol. Its IUPAC name is 1-[1-[2-(trifluoromethylsulfanyl)ethyl]piperidin-4-yl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[1-[2-(trifluoromethylsulfanyl)ethyl]piperidin-4-yl]pyrrole-2-carboxylic acid
PubChem CID116616780
Molecular FormulaC13H17F3N2O2S
Molecular Weight322.35 g/mol
Exact Mass322.10
IUPAC Name1-[1-[2-(trifluoromethylsulfanyl)ethyl]piperidin-4-yl]pyrrole-2-carboxylic acid
SMILESO=C(O)c1cccn1C1CCN(CCSC(F)(F)F)CC1
InChIInChI=1S/C13H17F3N2O2S/c14-13(15,16)21-9-8-17-6-3-10(4-7-17)18-5-1-2-11(18)12(19)20/h1-2,5,10H,3-4,6-9H2,(H,19,20)
InChIKeyDNYLCWJEAAJNAF-UHFFFAOYSA-N
XLogP3.08
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[1-[2-(trifluoromethylsulfanyl)ethyl]piperidin-4-yl]pyrrole-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(trifluoromethylsulfanyl)ethyl]piperidin-4-yl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-[1-[2-(trifluoromethylsulfanyl)ethyl]piperidin-4-yl]pyrrole-2-carboxylic acid (CID 116616780) is 1-[1-[2-(trifluoromethylsulfanyl)ethyl]piperidin-4-yl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[1-[2-(trifluoromethylsulfanyl)ethyl]piperidin-4-yl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[1-[2-(trifluoromethylsulfanyl)ethyl]piperidin-4-yl]pyrrole-2-carboxylic acid is O=C(O)c1cccn1C1CCN(CCSC(F)(F)F)CC1.
What is the InChIKey of 1-[1-[2-(trifluoromethylsulfanyl)ethyl]piperidin-4-yl]pyrrole-2-carboxylic acid?
The InChIKey is DNYLCWJEAAJNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O2S/c14-13(15,16)21-9-8-17-6-3-10(4-7-17)18-5-1-2-11(18)12(19)20/h1-2,5,10H,3-4,6-9H2,(H,19,20).
What are the key properties of 1-[1-[2-(trifluoromethylsulfanyl)ethyl]piperidin-4-yl]pyrrole-2-carboxylic acid?
1-[1-[2-(trifluoromethylsulfanyl)ethyl]piperidin-4-yl]pyrrole-2-carboxylic acid has a molecular weight of 322.35 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(trifluoromethylsulfanyl)ethyl]piperidin-4-yl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 116616780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).