3-[4-(2-azabicyclo[3.1.1]heptan-5-yl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid

C28H23F3N4O2 — CID 139392325

IUPAC3-[4-(2-azabicyclo[3.1.1]heptan-5-yl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
SMILESO=C(O)c1cc(-c2ccc(C34CCNC(C3)C4)cc2)cc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)c1
InChIInChI=1S/C28H23F3N4O2/c29-28(30,31)22-7-3-18(4-8-22)25-16-35(34-33-25)24-12-19(11-20(13-24)26(36)37)17-1-5-21(6-2-17)27-9-10-32-23(14-27)15-27/h1-8,11-13,16,23,32H,9-10,14-15H2,(H,36,37)
InChIKeyHWICRZINFJIIDY-UHFFFAOYSA-N
MW504.51 g/mol
LogP5.71
Rot. Bonds5

About 3-[4-(2-azabicyclo[3.1.1]heptan-5-yl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid

3-[4-(2-azabicyclo[3.1.1]heptan-5-yl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid (PubChem CID 139392325) has the molecular formula C28H23F3N4O2 and a molecular weight of 504.51 g/mol. Its IUPAC name is 3-[4-(2-azabicyclo[3.1.1]heptan-5-yl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-(2-azabicyclo[3.1.1]heptan-5-yl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
PubChem CID139392325
Molecular FormulaC28H23F3N4O2
Molecular Weight504.51 g/mol
Exact Mass504.18
IUPAC Name3-[4-(2-azabicyclo[3.1.1]heptan-5-yl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
SMILESO=C(O)c1cc(-c2ccc(C34CCNC(C3)C4)cc2)cc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)c1
InChIInChI=1S/C28H23F3N4O2/c29-28(30,31)22-7-3-18(4-8-22)25-16-35(34-33-25)24-12-19(11-20(13-24)26(36)37)17-1-5-21(6-2-17)27-9-10-32-23(14-27)15-27/h1-8,11-13,16,23,32H,9-10,14-15H2,(H,36,37)
InChIKeyHWICRZINFJIIDY-UHFFFAOYSA-N
XLogP5.71
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.51
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-azabicyclo[3.1.1]heptan-5-yl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid?
The IUPAC name of 3-[4-(2-azabicyclo[3.1.1]heptan-5-yl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid (CID 139392325) is 3-[4-(2-azabicyclo[3.1.1]heptan-5-yl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[4-(2-azabicyclo[3.1.1]heptan-5-yl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid?
The canonical SMILES for 3-[4-(2-azabicyclo[3.1.1]heptan-5-yl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid is O=C(O)c1cc(-c2ccc(C34CCNC(C3)C4)cc2)cc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)c1.
What is the InChIKey of 3-[4-(2-azabicyclo[3.1.1]heptan-5-yl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid?
The InChIKey is HWICRZINFJIIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N4O2/c29-28(30,31)22-7-3-18(4-8-22)25-16-35(34-33-25)24-12-19(11-20(13-24)26(36)37)17-1-5-21(6-2-17)27-9-10-32-23(14-27)15-27/h1-8,11-13,16,23,32H,9-10,14-15H2,(H,36,37).
What are the key properties of 3-[4-(2-azabicyclo[3.1.1]heptan-5-yl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid?
3-[4-(2-azabicyclo[3.1.1]heptan-5-yl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid has a molecular weight of 504.51 g/mol, XLogP of 5.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-azabicyclo[3.1.1]heptan-5-yl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid is sourced from PubChem (CID 139392325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).