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

C29H19F6N7O5 — CID 155436466

IUPAC4-[1-[3-[4-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-1-yl]-5-(ethylcarbamoyl)phenyl]triazol-4-yl]-2-(trifluoromethyl)benzoic acid
SMILESCCNC(=O)c1cc(-n2cc(-c3ccc(C(=O)O)c(C(F)(F)F)c3)nn2)cc(-n2cc(-c3ccc(C(=O)O)c(C(F)(F)F)c3)nn2)c1
InChIInChI=1S/C29H19F6N7O5/c1-2-36-25(43)16-7-17(41-12-23(37-39-41)14-3-5-19(26(44)45)21(9-14)28(30,31)32)11-18(8-16)42-13-24(38-40-42)15-4-6-20(27(46)47)22(10-15)29(33,34)35/h3-13H,2H2,1H3,(H,36,43)(H,44,45)(H,46,47)
InChIKeyCHWBYFXULJVZDN-UHFFFAOYSA-N
MW659.50 g/mol
LogP5.37
Rot. Bonds8

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

4-[1-[3-[4-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-1-yl]-5-(ethylcarbamoyl)phenyl]triazol-4-yl]-2-(trifluoromethyl)benzoic acid (PubChem CID 155436466) has the molecular formula C29H19F6N7O5 and a molecular weight of 659.50 g/mol. Its IUPAC name is 4-[1-[3-[4-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-1-yl]-5-(ethylcarbamoyl)phenyl]triazol-4-yl]-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-[1-[3-[4-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-1-yl]-5-(ethylcarbamoyl)phenyl]triazol-4-yl]-2-(trifluoromethyl)benzoic acid
PubChem CID155436466
Molecular FormulaC29H19F6N7O5
Molecular Weight659.50 g/mol
Exact Mass659.14
IUPAC Name4-[1-[3-[4-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-1-yl]-5-(ethylcarbamoyl)phenyl]triazol-4-yl]-2-(trifluoromethyl)benzoic acid
SMILESCCNC(=O)c1cc(-n2cc(-c3ccc(C(=O)O)c(C(F)(F)F)c3)nn2)cc(-n2cc(-c3ccc(C(=O)O)c(C(F)(F)F)c3)nn2)c1
InChIInChI=1S/C29H19F6N7O5/c1-2-36-25(43)16-7-17(41-12-23(37-39-41)14-3-5-19(26(44)45)21(9-14)28(30,31)32)11-18(8-16)42-13-24(38-40-42)15-4-6-20(27(46)47)22(10-15)29(33,34)35/h3-13H,2H2,1H3,(H,36,43)(H,44,45)(H,46,47)
InChIKeyCHWBYFXULJVZDN-UHFFFAOYSA-N
XLogP5.37
TPSA165.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.50
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-[4-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-1-yl]-5-(ethylcarbamoyl)phenyl]triazol-4-yl]-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-[1-[3-[4-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-1-yl]-5-(ethylcarbamoyl)phenyl]triazol-4-yl]-2-(trifluoromethyl)benzoic acid (CID 155436466) is 4-[1-[3-[4-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-1-yl]-5-(ethylcarbamoyl)phenyl]triazol-4-yl]-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-[1-[3-[4-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-1-yl]-5-(ethylcarbamoyl)phenyl]triazol-4-yl]-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-[1-[3-[4-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-1-yl]-5-(ethylcarbamoyl)phenyl]triazol-4-yl]-2-(trifluoromethyl)benzoic acid is CCNC(=O)c1cc(-n2cc(-c3ccc(C(=O)O)c(C(F)(F)F)c3)nn2)cc(-n2cc(-c3ccc(C(=O)O)c(C(F)(F)F)c3)nn2)c1.
What is the InChIKey of 4-[1-[3-[4-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-1-yl]-5-(ethylcarbamoyl)phenyl]triazol-4-yl]-2-(trifluoromethyl)benzoic acid?
The InChIKey is CHWBYFXULJVZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19F6N7O5/c1-2-36-25(43)16-7-17(41-12-23(37-39-41)14-3-5-19(26(44)45)21(9-14)28(30,31)32)11-18(8-16)42-13-24(38-40-42)15-4-6-20(27(46)47)22(10-15)29(33,34)35/h3-13H,2H2,1H3,(H,36,43)(H,44,45)(H,46,47).
What are the key properties of 4-[1-[3-[4-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-1-yl]-5-(ethylcarbamoyl)phenyl]triazol-4-yl]-2-(trifluoromethyl)benzoic acid?
4-[1-[3-[4-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-1-yl]-5-(ethylcarbamoyl)phenyl]triazol-4-yl]-2-(trifluoromethyl)benzoic acid has a molecular weight of 659.50 g/mol, XLogP of 5.37, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-[4-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-1-yl]-5-(ethylcarbamoyl)phenyl]triazol-4-yl]-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 155436466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).