4,4,4-trifluoro-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butanoic acid

C11H14F3N3O2S — CID 63067540

IUPAC4,4,4-trifluoro-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butanoic acid
SMILESO=C(O)CC(N1CCN(c2nccs2)CC1)C(F)(F)F
InChIInChI=1S/C11H14F3N3O2S/c12-11(13,14)8(7-9(18)19)16-2-4-17(5-3-16)10-15-1-6-20-10/h1,6,8H,2-5,7H2,(H,18,19)
InChIKeyQQTFIBDODRRYGX-UHFFFAOYSA-N
MW309.31 g/mol
LogP1.67
Rot. Bonds4

About 4,4,4-trifluoro-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butanoic acid

4,4,4-trifluoro-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butanoic acid (PubChem CID 63067540) has the molecular formula C11H14F3N3O2S and a molecular weight of 309.31 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butanoic acid
PubChem CID63067540
Molecular FormulaC11H14F3N3O2S
Molecular Weight309.31 g/mol
Exact Mass309.08
IUPAC Name4,4,4-trifluoro-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butanoic acid
SMILESO=C(O)CC(N1CCN(c2nccs2)CC1)C(F)(F)F
InChIInChI=1S/C11H14F3N3O2S/c12-11(13,14)8(7-9(18)19)16-2-4-17(5-3-16)10-15-1-6-20-10/h1,6,8H,2-5,7H2,(H,18,19)
InChIKeyQQTFIBDODRRYGX-UHFFFAOYSA-N
XLogP1.67
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4,4,4-trifluoro-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butanoic 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 4,4,4-trifluoro-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butanoic acid (CID 63067540) is 4,4,4-trifluoro-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butanoic acid is O=C(O)CC(N1CCN(c2nccs2)CC1)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butanoic acid?
The InChIKey is QQTFIBDODRRYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O2S/c12-11(13,14)8(7-9(18)19)16-2-4-17(5-3-16)10-15-1-6-20-10/h1,6,8H,2-5,7H2,(H,18,19).
What are the key properties of 4,4,4-trifluoro-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butanoic acid?
4,4,4-trifluoro-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butanoic acid has a molecular weight of 309.31 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butanoic acid is sourced from PubChem (CID 63067540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).