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

C28H18F6N8O5 — CID 177154949

IUPAC3-[4-[6-[1-[5-carboxy-2-(trifluoromethyl)phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-4-(trifluoromethyl)benzoic acid
SMILESCCNC(=O)c1cc(-c2cn(-c3cc(C(=O)O)ccc3C(F)(F)F)nn2)nc(-c2cn(-c3cc(C(=O)O)ccc3C(F)(F)F)nn2)c1
InChIInChI=1S/C28H18F6N8O5/c1-2-35-24(43)15-7-18(20-11-41(39-37-20)22-9-13(25(44)45)3-5-16(22)27(29,30)31)36-19(8-15)21-12-42(40-38-21)23-10-14(26(46)47)4-6-17(23)28(32,33)34/h3-12H,2H2,1H3,(H,35,43)(H,44,45)(H,46,47)
InChIKeyAHAJWQDQTVKGTB-UHFFFAOYSA-N
MW660.49 g/mol
LogP4.76
Rot. Bonds8

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

3-[4-[6-[1-[5-carboxy-2-(trifluoromethyl)phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-4-(trifluoromethyl)benzoic acid (PubChem CID 177154949) has the molecular formula C28H18F6N8O5 and a molecular weight of 660.49 g/mol. Its IUPAC name is 3-[4-[6-[1-[5-carboxy-2-(trifluoromethyl)phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-4-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name3-[4-[6-[1-[5-carboxy-2-(trifluoromethyl)phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-4-(trifluoromethyl)benzoic acid
PubChem CID177154949
Molecular FormulaC28H18F6N8O5
Molecular Weight660.49 g/mol
Exact Mass660.13
IUPAC Name3-[4-[6-[1-[5-carboxy-2-(trifluoromethyl)phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-4-(trifluoromethyl)benzoic acid
SMILESCCNC(=O)c1cc(-c2cn(-c3cc(C(=O)O)ccc3C(F)(F)F)nn2)nc(-c2cn(-c3cc(C(=O)O)ccc3C(F)(F)F)nn2)c1
InChIInChI=1S/C28H18F6N8O5/c1-2-35-24(43)15-7-18(20-11-41(39-37-20)22-9-13(25(44)45)3-5-16(22)27(29,30)31)36-19(8-15)21-12-42(40-38-21)23-10-14(26(46)47)4-6-17(23)28(32,33)34/h3-12H,2H2,1H3,(H,35,43)(H,44,45)(H,46,47)
InChIKeyAHAJWQDQTVKGTB-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

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

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Related Compounds

4'-carbamoyl-5-{4-[4-(trifluoromethyl)phenyl]-1H-1,2,3-triazol-1-yl}-[1,1'-biphenyl]-3-carboxylic acid
CID 134611896
4-[2-[7-(4-Pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]benzoic acid
CID 86305819
2-[2-[7-(4-Pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]benzoic acid
CID 86305917
4'-(Piperidin-4-yl)-5-(4-(4-(trifluoromethyl)phenyl)-1h-1,2,3-triazol-1-yl)-[1,1'-biphenyl]-3-carboxylic acid
CID 132280527
3-[4-(3,4-Difluorophenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid
CID 135356790
3-(4-Piperidin-4-ylphenyl)-5-[4-(4-propan-2-ylphenyl)triazol-1-yl]benzoic acid
CID 135356879
3-(4-Piperidin-4-ylphenyl)-5-[4-(4-propylphenyl)triazol-1-yl]benzoic acid
CID 135356919
3-[4-(4-Methylphenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid
CID 135356965
3-(4-Piperazin-1-ylphenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
CID 139392022
3-(4-Acetamidophenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
CID 164585400
3-[4-(Piperidine-4-carbonylamino)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
CID 164585437
3-[4-(3-Aminopropyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
CID 164585439

Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-[1-[5-carboxy-2-(trifluoromethyl)phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-4-(trifluoromethyl)benzoic acid?
The IUPAC name of 3-[4-[6-[1-[5-carboxy-2-(trifluoromethyl)phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-4-(trifluoromethyl)benzoic acid (CID 177154949) is 3-[4-[6-[1-[5-carboxy-2-(trifluoromethyl)phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-4-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 3-[4-[6-[1-[5-carboxy-2-(trifluoromethyl)phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-4-(trifluoromethyl)benzoic acid?
The canonical SMILES for 3-[4-[6-[1-[5-carboxy-2-(trifluoromethyl)phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-4-(trifluoromethyl)benzoic acid is CCNC(=O)c1cc(-c2cn(-c3cc(C(=O)O)ccc3C(F)(F)F)nn2)nc(-c2cn(-c3cc(C(=O)O)ccc3C(F)(F)F)nn2)c1.
What is the InChIKey of 3-[4-[6-[1-[5-carboxy-2-(trifluoromethyl)phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-4-(trifluoromethyl)benzoic acid?
The InChIKey is AHAJWQDQTVKGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18F6N8O5/c1-2-35-24(43)15-7-18(20-11-41(39-37-20)22-9-13(25(44)45)3-5-16(22)27(29,30)31)36-19(8-15)21-12-42(40-38-21)23-10-14(26(46)47)4-6-17(23)28(32,33)34/h3-12H,2H2,1H3,(H,35,43)(H,44,45)(H,46,47).
What are the key properties of 3-[4-[6-[1-[5-carboxy-2-(trifluoromethyl)phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-4-(trifluoromethyl)benzoic acid?
3-[4-[6-[1-[5-carboxy-2-(trifluoromethyl)phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-4-(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 3-[4-[6-[1-[5-carboxy-2-(trifluoromethyl)phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-4-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 177154949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).