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

C27H23F3N4O2 — CID 139406787

IUPAC3-(4-piperidin-4-ylphenyl)-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]benzoic acid
SMILESO=C(O)c1cc(-c2ccc(C3CCNCC3)cc2)cc(-c2cn(-c3ccc(C(F)(F)F)cc3)nn2)c1
InChIInChI=1S/C27H23F3N4O2/c28-27(29,30)23-5-7-24(8-6-23)34-16-25(32-33-34)21-13-20(14-22(15-21)26(35)36)18-3-1-17(2-4-18)19-9-11-31-12-10-19/h1-8,13-16,19,31H,9-12H2,(H,35,36)
InChIKeyWYKMWZDXNRNMFC-UHFFFAOYSA-N
MW492.50 g/mol
LogP5.79
Rot. Bonds5

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

3-(4-piperidin-4-ylphenyl)-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]benzoic acid (PubChem CID 139406787) has the molecular formula C27H23F3N4O2 and a molecular weight of 492.50 g/mol. Its IUPAC name is 3-(4-piperidin-4-ylphenyl)-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]benzoic acid.

Molecular Properties

Compound Name3-(4-piperidin-4-ylphenyl)-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]benzoic acid
PubChem CID139406787
Molecular FormulaC27H23F3N4O2
Molecular Weight492.50 g/mol
Exact Mass492.18
IUPAC Name3-(4-piperidin-4-ylphenyl)-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]benzoic acid
SMILESO=C(O)c1cc(-c2ccc(C3CCNCC3)cc2)cc(-c2cn(-c3ccc(C(F)(F)F)cc3)nn2)c1
InChIInChI=1S/C27H23F3N4O2/c28-27(29,30)23-5-7-24(8-6-23)34-16-25(32-33-34)21-13-20(14-22(15-21)26(35)36)18-3-1-17(2-4-18)19-9-11-31-12-10-19/h1-8,13-16,19,31H,9-12H2,(H,35,36)
InChIKeyWYKMWZDXNRNMFC-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-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]benzoic acid?
The IUPAC name of 3-(4-piperidin-4-ylphenyl)-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]benzoic acid (CID 139406787) is 3-(4-piperidin-4-ylphenyl)-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]benzoic acid.
What is the SMILES notation for 3-(4-piperidin-4-ylphenyl)-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]benzoic acid?
The canonical SMILES for 3-(4-piperidin-4-ylphenyl)-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]benzoic acid is O=C(O)c1cc(-c2ccc(C3CCNCC3)cc2)cc(-c2cn(-c3ccc(C(F)(F)F)cc3)nn2)c1.
What is the InChIKey of 3-(4-piperidin-4-ylphenyl)-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]benzoic acid?
The InChIKey is WYKMWZDXNRNMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N4O2/c28-27(29,30)23-5-7-24(8-6-23)34-16-25(32-33-34)21-13-20(14-22(15-21)26(35)36)18-3-1-17(2-4-18)19-9-11-31-12-10-19/h1-8,13-16,19,31H,9-12H2,(H,35,36).
What are the key properties of 3-(4-piperidin-4-ylphenyl)-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]benzoic acid?
3-(4-piperidin-4-ylphenyl)-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-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-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]benzoic acid is sourced from PubChem (CID 139406787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).