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

C27H23F3N4O2 — CID 126720254

IUPAC3-(4-piperidin-4-ylphenyl)-5-[4-[3-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
SMILESO=C(O)c1cc(-c2ccc(C3CCNCC3)cc2)cc(-n2cc(-c3cccc(C(F)(F)F)c3)nn2)c1
InChIInChI=1S/C27H23F3N4O2/c28-27(29,30)23-3-1-2-20(13-23)25-16-34(33-32-25)24-14-21(12-22(15-24)26(35)36)18-6-4-17(5-7-18)19-8-10-31-11-9-19/h1-7,12-16,19,31H,8-11H2,(H,35,36)
InChIKeyZMWGVFJBFDRLNS-UHFFFAOYSA-N
MW492.50 g/mol
LogP5.79
Rot. Bonds5

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

3-(4-piperidin-4-ylphenyl)-5-[4-[3-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid (PubChem CID 126720254) has the molecular formula C27H23F3N4O2 and a molecular weight of 492.50 g/mol. Its IUPAC name is 3-(4-piperidin-4-ylphenyl)-5-[4-[3-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-(4-piperidin-4-ylphenyl)-5-[4-[3-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
PubChem CID126720254
Molecular FormulaC27H23F3N4O2
Molecular Weight492.50 g/mol
Exact Mass492.18
IUPAC Name3-(4-piperidin-4-ylphenyl)-5-[4-[3-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
SMILESO=C(O)c1cc(-c2ccc(C3CCNCC3)cc2)cc(-n2cc(-c3cccc(C(F)(F)F)c3)nn2)c1
InChIInChI=1S/C27H23F3N4O2/c28-27(29,30)23-3-1-2-20(13-23)25-16-34(33-32-25)24-14-21(12-22(15-24)26(35)36)18-6-4-17(5-7-18)19-8-10-31-11-9-19/h1-7,12-16,19,31H,8-11H2,(H,35,36)
InChIKeyZMWGVFJBFDRLNS-UHFFFAOYSA-N
XLogP5.79
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.50
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-piperidin-4-ylphenyl)-5-[4-[3-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid?
The IUPAC name of 3-(4-piperidin-4-ylphenyl)-5-[4-[3-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid (CID 126720254) is 3-(4-piperidin-4-ylphenyl)-5-[4-[3-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid.
What is the SMILES notation for 3-(4-piperidin-4-ylphenyl)-5-[4-[3-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid?
The canonical SMILES for 3-(4-piperidin-4-ylphenyl)-5-[4-[3-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid is O=C(O)c1cc(-c2ccc(C3CCNCC3)cc2)cc(-n2cc(-c3cccc(C(F)(F)F)c3)nn2)c1.
What is the InChIKey of 3-(4-piperidin-4-ylphenyl)-5-[4-[3-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid?
The InChIKey is ZMWGVFJBFDRLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N4O2/c28-27(29,30)23-3-1-2-20(13-23)25-16-34(33-32-25)24-14-21(12-22(15-24)26(35)36)18-6-4-17(5-7-18)19-8-10-31-11-9-19/h1-7,12-16,19,31H,8-11H2,(H,35,36).
What are the key properties of 3-(4-piperidin-4-ylphenyl)-5-[4-[3-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid?
3-(4-piperidin-4-ylphenyl)-5-[4-[3-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid has a molecular weight of 492.50 g/mol, XLogP of 5.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-piperidin-4-ylphenyl)-5-[4-[3-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid is sourced from PubChem (CID 126720254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).