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

C26H14F6N8O5 — CID 155436468

IUPAC4-[4-[4-carbamoyl-6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid
SMILESNC(=O)c1cc(-c2cn(-c3ccc(C(=O)O)c(C(F)(F)F)c3)nn2)nc(-c2cn(-c3ccc(C(=O)O)c(C(F)(F)F)c3)nn2)c1
InChIInChI=1S/C26H14F6N8O5/c27-25(28,29)16-7-12(1-3-14(16)23(42)43)39-9-20(35-37-39)18-5-11(22(33)41)6-19(34-18)21-10-40(38-36-21)13-2-4-15(24(44)45)17(8-13)26(30,31)32/h1-10H,(H2,33,41)(H,42,43)(H,44,45)
InChIKeyVAWKMFPERZXIRC-UHFFFAOYSA-N
MW632.44 g/mol
LogP4.11
Rot. Bonds7

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

4-[4-[4-carbamoyl-6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid (PubChem CID 155436468) has the molecular formula C26H14F6N8O5 and a molecular weight of 632.44 g/mol. Its IUPAC name is 4-[4-[4-carbamoyl-6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-[4-[4-carbamoyl-6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid
PubChem CID155436468
Molecular FormulaC26H14F6N8O5
Molecular Weight632.44 g/mol
Exact Mass632.10
IUPAC Name4-[4-[4-carbamoyl-6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid
SMILESNC(=O)c1cc(-c2cn(-c3ccc(C(=O)O)c(C(F)(F)F)c3)nn2)nc(-c2cn(-c3ccc(C(=O)O)c(C(F)(F)F)c3)nn2)c1
InChIInChI=1S/C26H14F6N8O5/c27-25(28,29)16-7-12(1-3-14(16)23(42)43)39-9-20(35-37-39)18-5-11(22(33)41)6-19(34-18)21-10-40(38-36-21)13-2-4-15(24(44)45)17(8-13)26(30,31)32/h1-10H,(H2,33,41)(H,42,43)(H,44,45)
InChIKeyVAWKMFPERZXIRC-UHFFFAOYSA-N
XLogP4.11
TPSA192.00 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.44
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-carbamoyl-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-[4-carbamoyl-6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid (CID 155436468) is 4-[4-[4-carbamoyl-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-[4-carbamoyl-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-[4-carbamoyl-6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid is NC(=O)c1cc(-c2cn(-c3ccc(C(=O)O)c(C(F)(F)F)c3)nn2)nc(-c2cn(-c3ccc(C(=O)O)c(C(F)(F)F)c3)nn2)c1.
What is the InChIKey of 4-[4-[4-carbamoyl-6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid?
The InChIKey is VAWKMFPERZXIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14F6N8O5/c27-25(28,29)16-7-12(1-3-14(16)23(42)43)39-9-20(35-37-39)18-5-11(22(33)41)6-19(34-18)21-10-40(38-36-21)13-2-4-15(24(44)45)17(8-13)26(30,31)32/h1-10H,(H2,33,41)(H,42,43)(H,44,45).
What are the key properties of 4-[4-[4-carbamoyl-6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid?
4-[4-[4-carbamoyl-6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid has a molecular weight of 632.44 g/mol, XLogP of 4.11, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-carbamoyl-6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 155436468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).