5-[4-[6-[1-[3-carboxy-4-(trifluoromethyl)phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid

C28H18F6N8O5 — CID 138740980

IUPAC5-[4-[6-[1-[3-carboxy-4-(trifluoromethyl)phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid
SMILESCCNC(=O)c1cc(-c2cn(-c3ccc(C(F)(F)F)c(C(=O)O)c3)nn2)nc(-c2cn(-c3ccc(C(F)(F)F)c(C(=O)O)c3)nn2)c1
InChIInChI=1S/C28H18F6N8O5/c1-2-35-24(43)13-7-20(22-11-41(39-37-22)14-3-5-18(27(29,30)31)16(9-14)25(44)45)36-21(8-13)23-12-42(40-38-23)15-4-6-19(28(32,33)34)17(10-15)26(46)47/h3-12H,2H2,1H3,(H,35,43)(H,44,45)(H,46,47)
InChIKeyODLUNJDYANRBSA-UHFFFAOYSA-N
MW660.49 g/mol
LogP4.76
Rot. Bonds8

About 5-[4-[6-[1-[3-carboxy-4-(trifluoromethyl)phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid

5-[4-[6-[1-[3-carboxy-4-(trifluoromethyl)phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid (PubChem CID 138740980) has the molecular formula C28H18F6N8O5 and a molecular weight of 660.49 g/mol. Its IUPAC name is 5-[4-[6-[1-[3-carboxy-4-(trifluoromethyl)phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name5-[4-[6-[1-[3-carboxy-4-(trifluoromethyl)phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid
PubChem CID138740980
Molecular FormulaC28H18F6N8O5
Molecular Weight660.49 g/mol
Exact Mass660.13
IUPAC Name5-[4-[6-[1-[3-carboxy-4-(trifluoromethyl)phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid
SMILESCCNC(=O)c1cc(-c2cn(-c3ccc(C(F)(F)F)c(C(=O)O)c3)nn2)nc(-c2cn(-c3ccc(C(F)(F)F)c(C(=O)O)c3)nn2)c1
InChIInChI=1S/C28H18F6N8O5/c1-2-35-24(43)13-7-20(22-11-41(39-37-22)14-3-5-18(27(29,30)31)16(9-14)25(44)45)36-21(8-13)23-12-42(40-38-23)15-4-6-19(28(32,33)34)17(10-15)26(46)47/h3-12H,2H2,1H3,(H,35,43)(H,44,45)(H,46,47)
InChIKeyODLUNJDYANRBSA-UHFFFAOYSA-N
XLogP4.76
TPSA178.01 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.49
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[6-[1-[3-carboxy-4-(trifluoromethyl)phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 5-[4-[6-[1-[3-carboxy-4-(trifluoromethyl)phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid (CID 138740980) is 5-[4-[6-[1-[3-carboxy-4-(trifluoromethyl)phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 5-[4-[6-[1-[3-carboxy-4-(trifluoromethyl)phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 5-[4-[6-[1-[3-carboxy-4-(trifluoromethyl)phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid is CCNC(=O)c1cc(-c2cn(-c3ccc(C(F)(F)F)c(C(=O)O)c3)nn2)nc(-c2cn(-c3ccc(C(F)(F)F)c(C(=O)O)c3)nn2)c1.
What is the InChIKey of 5-[4-[6-[1-[3-carboxy-4-(trifluoromethyl)phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid?
The InChIKey is ODLUNJDYANRBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18F6N8O5/c1-2-35-24(43)13-7-20(22-11-41(39-37-22)14-3-5-18(27(29,30)31)16(9-14)25(44)45)36-21(8-13)23-12-42(40-38-23)15-4-6-19(28(32,33)34)17(10-15)26(46)47/h3-12H,2H2,1H3,(H,35,43)(H,44,45)(H,46,47).
What are the key properties of 5-[4-[6-[1-[3-carboxy-4-(trifluoromethyl)phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid?
5-[4-[6-[1-[3-carboxy-4-(trifluoromethyl)phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid has a molecular weight of 660.49 g/mol, XLogP of 4.76, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[6-[1-[3-carboxy-4-(trifluoromethyl)phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 138740980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).