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

C23H15F3N4O3 — CID 139406866

IUPAC3-(4-carbamoylphenyl)-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]benzoic acid
SMILESNC(=O)c1ccc(-c2cc(C(=O)O)cc(-c3cn(-c4ccc(C(F)(F)F)cc4)nn3)c2)cc1
InChIInChI=1S/C23H15F3N4O3/c24-23(25,26)18-5-7-19(8-6-18)30-12-20(28-29-30)16-9-15(10-17(11-16)22(32)33)13-1-3-14(4-2-13)21(27)31/h1-12H,(H2,27,31)(H,32,33)
InChIKeyYDDUHJDHMYIMIY-UHFFFAOYSA-N
MW452.39 g/mol
LogP4.42
Rot. Bonds5

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

3-(4-carbamoylphenyl)-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]benzoic acid (PubChem CID 139406866) has the molecular formula C23H15F3N4O3 and a molecular weight of 452.39 g/mol. Its IUPAC name is 3-(4-carbamoylphenyl)-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]benzoic acid.

Molecular Properties

Compound Name3-(4-carbamoylphenyl)-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]benzoic acid
PubChem CID139406866
Molecular FormulaC23H15F3N4O3
Molecular Weight452.39 g/mol
Exact Mass452.11
IUPAC Name3-(4-carbamoylphenyl)-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]benzoic acid
SMILESNC(=O)c1ccc(-c2cc(C(=O)O)cc(-c3cn(-c4ccc(C(F)(F)F)cc4)nn3)c2)cc1
InChIInChI=1S/C23H15F3N4O3/c24-23(25,26)18-5-7-19(8-6-18)30-12-20(28-29-30)16-9-15(10-17(11-16)22(32)33)13-1-3-14(4-2-13)21(27)31/h1-12H,(H2,27,31)(H,32,33)
InChIKeyYDDUHJDHMYIMIY-UHFFFAOYSA-N
XLogP4.42
TPSA111.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.39
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-carbamoylphenyl)-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]benzoic acid?
The IUPAC name of 3-(4-carbamoylphenyl)-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]benzoic acid (CID 139406866) is 3-(4-carbamoylphenyl)-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]benzoic acid.
What is the SMILES notation for 3-(4-carbamoylphenyl)-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]benzoic acid?
The canonical SMILES for 3-(4-carbamoylphenyl)-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]benzoic acid is NC(=O)c1ccc(-c2cc(C(=O)O)cc(-c3cn(-c4ccc(C(F)(F)F)cc4)nn3)c2)cc1.
What is the InChIKey of 3-(4-carbamoylphenyl)-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]benzoic acid?
The InChIKey is YDDUHJDHMYIMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F3N4O3/c24-23(25,26)18-5-7-19(8-6-18)30-12-20(28-29-30)16-9-15(10-17(11-16)22(32)33)13-1-3-14(4-2-13)21(27)31/h1-12H,(H2,27,31)(H,32,33).
What are the key properties of 3-(4-carbamoylphenyl)-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]benzoic acid?
3-(4-carbamoylphenyl)-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]benzoic acid has a molecular weight of 452.39 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-carbamoylphenyl)-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]benzoic acid is sourced from PubChem (CID 139406866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).