5-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]thiophene-2-carboxylic acid

C12H13F3N2O3S — CID 60722180

IUPAC5-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(C(=O)N2CCN(CC(F)(F)F)CC2)s1
InChIInChI=1S/C12H13F3N2O3S/c13-12(14,15)7-16-3-5-17(6-4-16)10(18)8-1-2-9(21-8)11(19)20/h1-2H,3-7H2,(H,19,20)
InChIKeyCTUKEZAXXARULR-UHFFFAOYSA-N
MW322.31 g/mol
LogP1.77
Rot. Bonds3

About 5-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]thiophene-2-carboxylic acid

5-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]thiophene-2-carboxylic acid (PubChem CID 60722180) has the molecular formula C12H13F3N2O3S and a molecular weight of 322.31 g/mol. Its IUPAC name is 5-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]thiophene-2-carboxylic acid
PubChem CID60722180
Molecular FormulaC12H13F3N2O3S
Molecular Weight322.31 g/mol
Exact Mass322.06
IUPAC Name5-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(C(=O)N2CCN(CC(F)(F)F)CC2)s1
InChIInChI=1S/C12H13F3N2O3S/c13-12(14,15)7-16-3-5-17(6-4-16)10(18)8-1-2-9(21-8)11(19)20/h1-2H,3-7H2,(H,19,20)
InChIKeyCTUKEZAXXARULR-UHFFFAOYSA-N
XLogP1.77
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]thiophene-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 5-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]thiophene-2-carboxylic acid (CID 60722180) is 5-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(C(=O)N2CCN(CC(F)(F)F)CC2)s1.
What is the InChIKey of 5-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]thiophene-2-carboxylic acid?
The InChIKey is CTUKEZAXXARULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O3S/c13-12(14,15)7-16-3-5-17(6-4-16)10(18)8-1-2-9(21-8)11(19)20/h1-2H,3-7H2,(H,19,20).
What are the key properties of 5-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]thiophene-2-carboxylic acid?
5-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]thiophene-2-carboxylic acid has a molecular weight of 322.31 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 60722180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).