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

C29H19F3N4O3 — CID 164585463

IUPAC3-(4-benzamidophenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
SMILESO=C(O)c1cc(-c2ccc(NC(=O)c3ccccc3)cc2)cc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)c1
InChIInChI=1S/C29H19F3N4O3/c30-29(31,32)23-10-6-19(7-11-23)26-17-36(35-34-26)25-15-21(14-22(16-25)28(38)39)18-8-12-24(13-9-18)33-27(37)20-4-2-1-3-5-20/h1-17H,(H,33,37)(H,38,39)
InChIKeyLCGHNGYFEPHTHN-UHFFFAOYSA-N
MW528.49 g/mol
LogP6.57
Rot. Bonds6

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

3-(4-benzamidophenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid (PubChem CID 164585463) has the molecular formula C29H19F3N4O3 and a molecular weight of 528.49 g/mol. Its IUPAC name is 3-(4-benzamidophenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-(4-benzamidophenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
PubChem CID164585463
Molecular FormulaC29H19F3N4O3
Molecular Weight528.49 g/mol
Exact Mass528.14
IUPAC Name3-(4-benzamidophenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
SMILESO=C(O)c1cc(-c2ccc(NC(=O)c3ccccc3)cc2)cc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)c1
InChIInChI=1S/C29H19F3N4O3/c30-29(31,32)23-10-6-19(7-11-23)26-17-36(35-34-26)25-15-21(14-22(16-25)28(38)39)18-8-12-24(13-9-18)33-27(37)20-4-2-1-3-5-20/h1-17H,(H,33,37)(H,38,39)
InChIKeyLCGHNGYFEPHTHN-UHFFFAOYSA-N
XLogP6.57
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.49
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-benzamidophenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid?
The IUPAC name of 3-(4-benzamidophenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid (CID 164585463) is 3-(4-benzamidophenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid.
What is the SMILES notation for 3-(4-benzamidophenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid?
The canonical SMILES for 3-(4-benzamidophenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid is O=C(O)c1cc(-c2ccc(NC(=O)c3ccccc3)cc2)cc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)c1.
What is the InChIKey of 3-(4-benzamidophenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid?
The InChIKey is LCGHNGYFEPHTHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19F3N4O3/c30-29(31,32)23-10-6-19(7-11-23)26-17-36(35-34-26)25-15-21(14-22(16-25)28(38)39)18-8-12-24(13-9-18)33-27(37)20-4-2-1-3-5-20/h1-17H,(H,33,37)(H,38,39).
What are the key properties of 3-(4-benzamidophenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid?
3-(4-benzamidophenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid has a molecular weight of 528.49 g/mol, XLogP of 6.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzamidophenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid is sourced from PubChem (CID 164585463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).