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

C40H28F6N8O5 — CID 164735953

IUPAC4-[3-[[(Z)-2-[6-[1-[3-[4-carboxy-3-(trifluoromethyl)phenyl]phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]-2-diazenylethenyl]amino]phenyl]-2-(trifluoromethyl)benzoic acid
SMILES[H]/N=N/C(=C\Nc1cccc(-c2ccc(C(=O)O)c(C(F)(F)F)c2)c1)c1cc(C(=O)NCC)cc(-c2cn(-c3cccc(-c4ccc(C(=O)O)c(C(F)(F)F)c4)c3)nn2)n1
InChIInChI=1S/C40H28F6N8O5/c1-2-48-36(55)25-17-32(34(51-47)19-49-26-7-3-5-21(13-26)23-9-11-28(37(56)57)30(15-23)39(41,42)43)50-33(18-25)35-20-54(53-52-35)27-8-4-6-22(14-27)24-10-12-29(38(58)59)31(16-24)40(44,45)46/h3-20,47,49H,2H2,1H3,(H,48,55)(H,56,57)(H,58,59)/b34-19-,51-47+
InChIKeyRLYSJFZHHKPBTH-QWZHUKAHSA-N
MW814.70 g/mol
LogP9.29
Rot. Bonds12

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

4-[3-[[(Z)-2-[6-[1-[3-[4-carboxy-3-(trifluoromethyl)phenyl]phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]-2-diazenylethenyl]amino]phenyl]-2-(trifluoromethyl)benzoic acid (PubChem CID 164735953) has the molecular formula C40H28F6N8O5 and a molecular weight of 814.70 g/mol. Its IUPAC name is 4-[3-[[(Z)-2-[6-[1-[3-[4-carboxy-3-(trifluoromethyl)phenyl]phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]-2-diazenylethenyl]amino]phenyl]-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-[3-[[(Z)-2-[6-[1-[3-[4-carboxy-3-(trifluoromethyl)phenyl]phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]-2-diazenylethenyl]amino]phenyl]-2-(trifluoromethyl)benzoic acid
PubChem CID164735953
Molecular FormulaC40H28F6N8O5
Molecular Weight814.70 g/mol
Exact Mass814.21
IUPAC Name4-[3-[[(Z)-2-[6-[1-[3-[4-carboxy-3-(trifluoromethyl)phenyl]phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]-2-diazenylethenyl]amino]phenyl]-2-(trifluoromethyl)benzoic acid
SMILES[H]/N=N/C(=C\Nc1cccc(-c2ccc(C(=O)O)c(C(F)(F)F)c2)c1)c1cc(C(=O)NCC)cc(-c2cn(-c3cccc(-c4ccc(C(=O)O)c(C(F)(F)F)c4)c3)nn2)n1
InChIInChI=1S/C40H28F6N8O5/c1-2-48-36(55)25-17-32(34(51-47)19-49-26-7-3-5-21(13-26)23-9-11-28(37(56)57)30(15-23)39(41,42)43)50-33(18-25)35-20-54(53-52-35)27-8-4-6-22(14-27)24-10-12-29(38(58)59)31(16-24)40(44,45)46/h3-20,47,49H,2H2,1H3,(H,48,55)(H,56,57)(H,58,59)/b34-19-,51-47+
InChIKeyRLYSJFZHHKPBTH-QWZHUKAHSA-N
XLogP9.29
TPSA195.54 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.70
LogP ≤ 59.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(Z)-2-[6-[1-[3-[4-carboxy-3-(trifluoromethyl)phenyl]phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]-2-diazenylethenyl]amino]phenyl]-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-[3-[[(Z)-2-[6-[1-[3-[4-carboxy-3-(trifluoromethyl)phenyl]phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]-2-diazenylethenyl]amino]phenyl]-2-(trifluoromethyl)benzoic acid (CID 164735953) is 4-[3-[[(Z)-2-[6-[1-[3-[4-carboxy-3-(trifluoromethyl)phenyl]phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]-2-diazenylethenyl]amino]phenyl]-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-[3-[[(Z)-2-[6-[1-[3-[4-carboxy-3-(trifluoromethyl)phenyl]phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]-2-diazenylethenyl]amino]phenyl]-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-[3-[[(Z)-2-[6-[1-[3-[4-carboxy-3-(trifluoromethyl)phenyl]phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]-2-diazenylethenyl]amino]phenyl]-2-(trifluoromethyl)benzoic acid is [H]/N=N/C(=C\Nc1cccc(-c2ccc(C(=O)O)c(C(F)(F)F)c2)c1)c1cc(C(=O)NCC)cc(-c2cn(-c3cccc(-c4ccc(C(=O)O)c(C(F)(F)F)c4)c3)nn2)n1.
What is the InChIKey of 4-[3-[[(Z)-2-[6-[1-[3-[4-carboxy-3-(trifluoromethyl)phenyl]phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]-2-diazenylethenyl]amino]phenyl]-2-(trifluoromethyl)benzoic acid?
The InChIKey is RLYSJFZHHKPBTH-QWZHUKAHSA-N. The full InChI is InChI=1S/C40H28F6N8O5/c1-2-48-36(55)25-17-32(34(51-47)19-49-26-7-3-5-21(13-26)23-9-11-28(37(56)57)30(15-23)39(41,42)43)50-33(18-25)35-20-54(53-52-35)27-8-4-6-22(14-27)24-10-12-29(38(58)59)31(16-24)40(44,45)46/h3-20,47,49H,2H2,1H3,(H,48,55)(H,56,57)(H,58,59)/b34-19-,51-47+.
What are the key properties of 4-[3-[[(Z)-2-[6-[1-[3-[4-carboxy-3-(trifluoromethyl)phenyl]phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]-2-diazenylethenyl]amino]phenyl]-2-(trifluoromethyl)benzoic acid?
4-[3-[[(Z)-2-[6-[1-[3-[4-carboxy-3-(trifluoromethyl)phenyl]phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]-2-diazenylethenyl]amino]phenyl]-2-(trifluoromethyl)benzoic acid has a molecular weight of 814.70 g/mol, XLogP of 9.29, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[(Z)-2-[6-[1-[3-[4-carboxy-3-(trifluoromethyl)phenyl]phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]-2-diazenylethenyl]amino]phenyl]-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 164735953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).