1-[[4-chloro-3-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperidine-4-carboxylic acid

C18H17ClF3NO2S — CID 3885423

IUPAC1-[[4-chloro-3-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(c2ccc(Cl)c(C(F)(F)F)c2)c2cccs2)CC1
InChIInChI=1S/C18H17ClF3NO2S/c19-14-4-3-12(10-13(14)18(20,21)22)16(15-2-1-9-26-15)23-7-5-11(6-8-23)17(24)25/h1-4,9-11,16H,5-8H2,(H,24,25)
InChIKeyCSJVDCYSUPFEHV-UHFFFAOYSA-N
MW403.85 g/mol
LogP5.31
Rot. Bonds4

About 1-[[4-chloro-3-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperidine-4-carboxylic acid

1-[[4-chloro-3-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperidine-4-carboxylic acid (PubChem CID 3885423) has the molecular formula C18H17ClF3NO2S and a molecular weight of 403.85 g/mol. Its IUPAC name is 1-[[4-chloro-3-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[4-chloro-3-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperidine-4-carboxylic acid
PubChem CID3885423
Molecular FormulaC18H17ClF3NO2S
Molecular Weight403.85 g/mol
Exact Mass403.06
IUPAC Name1-[[4-chloro-3-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(c2ccc(Cl)c(C(F)(F)F)c2)c2cccs2)CC1
InChIInChI=1S/C18H17ClF3NO2S/c19-14-4-3-12(10-13(14)18(20,21)22)16(15-2-1-9-26-15)23-7-5-11(6-8-23)17(24)25/h1-4,9-11,16H,5-8H2,(H,24,25)
InChIKeyCSJVDCYSUPFEHV-UHFFFAOYSA-N
XLogP5.31
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.85
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[[4-chloro-3-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperidine-4-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-[[4-chloro-3-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[[4-chloro-3-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperidine-4-carboxylic acid (CID 3885423) is 1-[[4-chloro-3-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[[4-chloro-3-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[[4-chloro-3-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(c2ccc(Cl)c(C(F)(F)F)c2)c2cccs2)CC1.
What is the InChIKey of 1-[[4-chloro-3-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperidine-4-carboxylic acid?
The InChIKey is CSJVDCYSUPFEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3NO2S/c19-14-4-3-12(10-13(14)18(20,21)22)16(15-2-1-9-26-15)23-7-5-11(6-8-23)17(24)25/h1-4,9-11,16H,5-8H2,(H,24,25).
What are the key properties of 1-[[4-chloro-3-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperidine-4-carboxylic acid?
1-[[4-chloro-3-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperidine-4-carboxylic acid has a molecular weight of 403.85 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-chloro-3-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 3885423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).