3-[5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid

C14H16F3NO2S — CID 77073255

IUPAC3-[5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1csc(CN2CCCC(C(F)(F)F)C2)c1
InChIInChI=1S/C14H16F3NO2S/c15-14(16,17)11-2-1-5-18(7-11)8-12-6-10(9-21-12)3-4-13(19)20/h3-4,6,9,11H,1-2,5,7-8H2,(H,19,20)
InChIKeyPXKJFJQFDAKPLF-UHFFFAOYSA-N
MW319.35 g/mol
LogP3.62
Rot. Bonds4

About 3-[5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid

3-[5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 77073255) has the molecular formula C14H16F3NO2S and a molecular weight of 319.35 g/mol. Its IUPAC name is 3-[5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID77073255
Molecular FormulaC14H16F3NO2S
Molecular Weight319.35 g/mol
Exact Mass319.09
IUPAC Name3-[5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1csc(CN2CCCC(C(F)(F)F)C2)c1
InChIInChI=1S/C14H16F3NO2S/c15-14(16,17)11-2-1-5-18(7-11)8-12-6-10(9-21-12)3-4-13(19)20/h3-4,6,9,11H,1-2,5,7-8H2,(H,19,20)
InChIKeyPXKJFJQFDAKPLF-UHFFFAOYSA-N
XLogP3.62
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]thiophen-3-yl]prop-2-enoic 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 3-[5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid (CID 77073255) is 3-[5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid is O=C(O)C=Cc1csc(CN2CCCC(C(F)(F)F)C2)c1.
What is the InChIKey of 3-[5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is PXKJFJQFDAKPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO2S/c15-14(16,17)11-2-1-5-18(7-11)8-12-6-10(9-21-12)3-4-13(19)20/h3-4,6,9,11H,1-2,5,7-8H2,(H,19,20).
What are the key properties of 3-[5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid?
3-[5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 319.35 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 77073255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).