3-(4-piperazin-1-ylphenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid

C26H22F3N5O2 — CID 139392022

IUPAC3-(4-piperazin-1-ylphenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
SMILESO=C(O)c1cc(-c2ccc(N3CCNCC3)cc2)cc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)c1
InChIInChI=1S/C26H22F3N5O2/c27-26(28,29)21-5-1-18(2-6-21)24-16-34(32-31-24)23-14-19(13-20(15-23)25(35)36)17-3-7-22(8-4-17)33-11-9-30-10-12-33/h1-8,13-16,30H,9-12H2,(H,35,36)
InChIKeyGSFZEBQEWYYWBC-UHFFFAOYSA-N
MW493.49 g/mol
LogP4.73
Rot. Bonds5

About 3-(4-piperazin-1-ylphenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid

3-(4-piperazin-1-ylphenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid (PubChem CID 139392022) has the molecular formula C26H22F3N5O2 and a molecular weight of 493.49 g/mol. Its IUPAC name is 3-(4-piperazin-1-ylphenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-(4-piperazin-1-ylphenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
PubChem CID139392022
Molecular FormulaC26H22F3N5O2
Molecular Weight493.49 g/mol
Exact Mass493.17
IUPAC Name3-(4-piperazin-1-ylphenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
SMILESO=C(O)c1cc(-c2ccc(N3CCNCC3)cc2)cc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)c1
InChIInChI=1S/C26H22F3N5O2/c27-26(28,29)21-5-1-18(2-6-21)24-16-34(32-31-24)23-14-19(13-20(15-23)25(35)36)17-3-7-22(8-4-17)33-11-9-30-10-12-33/h1-8,13-16,30H,9-12H2,(H,35,36)
InChIKeyGSFZEBQEWYYWBC-UHFFFAOYSA-N
XLogP4.73
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.49
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-(4-piperazin-1-ylphenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic 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-(4-piperazin-1-ylphenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid?
The IUPAC name of 3-(4-piperazin-1-ylphenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid (CID 139392022) is 3-(4-piperazin-1-ylphenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid.
What is the SMILES notation for 3-(4-piperazin-1-ylphenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid?
The canonical SMILES for 3-(4-piperazin-1-ylphenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid is O=C(O)c1cc(-c2ccc(N3CCNCC3)cc2)cc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)c1.
What is the InChIKey of 3-(4-piperazin-1-ylphenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid?
The InChIKey is GSFZEBQEWYYWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N5O2/c27-26(28,29)21-5-1-18(2-6-21)24-16-34(32-31-24)23-14-19(13-20(15-23)25(35)36)17-3-7-22(8-4-17)33-11-9-30-10-12-33/h1-8,13-16,30H,9-12H2,(H,35,36).
What are the key properties of 3-(4-piperazin-1-ylphenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid?
3-(4-piperazin-1-ylphenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid has a molecular weight of 493.49 g/mol, XLogP of 4.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-piperazin-1-ylphenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid is sourced from PubChem (CID 139392022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).