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

C27H23F3N4O3 — CID 155525420

IUPAC3-(4-piperidin-4-ylphenyl)-5-[4-[4-(trifluoromethoxy)phenyl]triazol-1-yl]benzoic acid
SMILESO=C(O)c1cc(-c2ccc(C3CCNCC3)cc2)cc(-n2cc(-c3ccc(OC(F)(F)F)cc3)nn2)c1
InChIInChI=1S/C27H23F3N4O3/c28-27(29,30)37-24-7-5-20(6-8-24)25-16-34(33-32-25)23-14-21(13-22(15-23)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)
InChIKeyKGWGYQIMJXZJKX-UHFFFAOYSA-N
MW508.50 g/mol
LogP5.67
Rot. Bonds6

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

3-(4-piperidin-4-ylphenyl)-5-[4-[4-(trifluoromethoxy)phenyl]triazol-1-yl]benzoic acid (PubChem CID 155525420) has the molecular formula C27H23F3N4O3 and a molecular weight of 508.50 g/mol. Its IUPAC name is 3-(4-piperidin-4-ylphenyl)-5-[4-[4-(trifluoromethoxy)phenyl]triazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-(4-piperidin-4-ylphenyl)-5-[4-[4-(trifluoromethoxy)phenyl]triazol-1-yl]benzoic acid
PubChem CID155525420
Molecular FormulaC27H23F3N4O3
Molecular Weight508.50 g/mol
Exact Mass508.17
IUPAC Name3-(4-piperidin-4-ylphenyl)-5-[4-[4-(trifluoromethoxy)phenyl]triazol-1-yl]benzoic acid
SMILESO=C(O)c1cc(-c2ccc(C3CCNCC3)cc2)cc(-n2cc(-c3ccc(OC(F)(F)F)cc3)nn2)c1
InChIInChI=1S/C27H23F3N4O3/c28-27(29,30)37-24-7-5-20(6-8-24)25-16-34(33-32-25)23-14-21(13-22(15-23)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)
InChIKeyKGWGYQIMJXZJKX-UHFFFAOYSA-N
XLogP5.67
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.50
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-piperidin-4-ylphenyl)-5-[4-[4-(trifluoromethoxy)phenyl]triazol-1-yl]benzoic acid?
The IUPAC name of 3-(4-piperidin-4-ylphenyl)-5-[4-[4-(trifluoromethoxy)phenyl]triazol-1-yl]benzoic acid (CID 155525420) is 3-(4-piperidin-4-ylphenyl)-5-[4-[4-(trifluoromethoxy)phenyl]triazol-1-yl]benzoic acid.
What is the SMILES notation for 3-(4-piperidin-4-ylphenyl)-5-[4-[4-(trifluoromethoxy)phenyl]triazol-1-yl]benzoic acid?
The canonical SMILES for 3-(4-piperidin-4-ylphenyl)-5-[4-[4-(trifluoromethoxy)phenyl]triazol-1-yl]benzoic acid is O=C(O)c1cc(-c2ccc(C3CCNCC3)cc2)cc(-n2cc(-c3ccc(OC(F)(F)F)cc3)nn2)c1.
What is the InChIKey of 3-(4-piperidin-4-ylphenyl)-5-[4-[4-(trifluoromethoxy)phenyl]triazol-1-yl]benzoic acid?
The InChIKey is KGWGYQIMJXZJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N4O3/c28-27(29,30)37-24-7-5-20(6-8-24)25-16-34(33-32-25)23-14-21(13-22(15-23)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-[4-[4-(trifluoromethoxy)phenyl]triazol-1-yl]benzoic acid?
3-(4-piperidin-4-ylphenyl)-5-[4-[4-(trifluoromethoxy)phenyl]triazol-1-yl]benzoic acid has a molecular weight of 508.50 g/mol, XLogP of 5.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-piperidin-4-ylphenyl)-5-[4-[4-(trifluoromethoxy)phenyl]triazol-1-yl]benzoic acid is sourced from PubChem (CID 155525420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).