4-[4-[6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid

C25H13F6N7O4 — CID 155436458

IUPAC4-[4-[6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(-n2cc(-c3cccc(-c4cn(-c5ccc(C(=O)O)c(C(F)(F)F)c5)nn4)n3)nn2)cc1C(F)(F)F
InChIInChI=1S/C25H13F6N7O4/c26-24(27,28)16-8-12(4-6-14(16)22(39)40)37-10-20(33-35-37)18-2-1-3-19(32-18)21-11-38(36-34-21)13-5-7-15(23(41)42)17(9-13)25(29,30)31/h1-11H,(H,39,40)(H,41,42)
InChIKeyKXMKURZVPKYWQE-UHFFFAOYSA-N
MW589.41 g/mol
LogP5.01
Rot. Bonds6

About 4-[4-[6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid

4-[4-[6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid (PubChem CID 155436458) has the molecular formula C25H13F6N7O4 and a molecular weight of 589.41 g/mol. Its IUPAC name is 4-[4-[6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-[4-[6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid
PubChem CID155436458
Molecular FormulaC25H13F6N7O4
Molecular Weight589.41 g/mol
Exact Mass589.09
IUPAC Name4-[4-[6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(-n2cc(-c3cccc(-c4cn(-c5ccc(C(=O)O)c(C(F)(F)F)c5)nn4)n3)nn2)cc1C(F)(F)F
InChIInChI=1S/C25H13F6N7O4/c26-24(27,28)16-8-12(4-6-14(16)22(39)40)37-10-20(33-35-37)18-2-1-3-19(32-18)21-11-38(36-34-21)13-5-7-15(23(41)42)17(9-13)25(29,30)31/h1-11H,(H,39,40)(H,41,42)
InChIKeyKXMKURZVPKYWQE-UHFFFAOYSA-N
XLogP5.01
TPSA148.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.41
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-[4-[6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid (CID 155436458) is 4-[4-[6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-[4-[6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-[4-[6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid is O=C(O)c1ccc(-n2cc(-c3cccc(-c4cn(-c5ccc(C(=O)O)c(C(F)(F)F)c5)nn4)n3)nn2)cc1C(F)(F)F.
What is the InChIKey of 4-[4-[6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid?
The InChIKey is KXMKURZVPKYWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H13F6N7O4/c26-24(27,28)16-8-12(4-6-14(16)22(39)40)37-10-20(33-35-37)18-2-1-3-19(32-18)21-11-38(36-34-21)13-5-7-15(23(41)42)17(9-13)25(29,30)31/h1-11H,(H,39,40)(H,41,42).
What are the key properties of 4-[4-[6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid?
4-[4-[6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid has a molecular weight of 589.41 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 155436458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).