3-[1-[5-(5,6-difluoro-1,3-dihydroisoindole-2-carbonyl)-2-hydroxyphenyl]triazol-4-yl]propanoic acid

C20H16F2N4O4 — CID 167900605

IUPAC3-[1-[5-(5,6-difluoro-1,3-dihydroisoindole-2-carbonyl)-2-hydroxyphenyl]triazol-4-yl]propanoic acid
SMILESO=C(O)CCc1cn(-c2cc(C(=O)N3Cc4cc(F)c(F)cc4C3)ccc2O)nn1
InChIInChI=1S/C20H16F2N4O4/c21-15-5-12-8-25(9-13(12)6-16(15)22)20(30)11-1-3-18(27)17(7-11)26-10-14(23-24-26)2-4-19(28)29/h1,3,5-7,10,27H,2,4,8-9H2,(H,28,29)
InChIKeyGMCYXVXGGUXYNG-UHFFFAOYSA-N
MW414.37 g/mol
LogP2.42
Rot. Bonds5

About 3-[1-[5-(5,6-difluoro-1,3-dihydroisoindole-2-carbonyl)-2-hydroxyphenyl]triazol-4-yl]propanoic acid

3-[1-[5-(5,6-difluoro-1,3-dihydroisoindole-2-carbonyl)-2-hydroxyphenyl]triazol-4-yl]propanoic acid (PubChem CID 167900605) has the molecular formula C20H16F2N4O4 and a molecular weight of 414.37 g/mol. Its IUPAC name is 3-[1-[5-(5,6-difluoro-1,3-dihydroisoindole-2-carbonyl)-2-hydroxyphenyl]triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[5-(5,6-difluoro-1,3-dihydroisoindole-2-carbonyl)-2-hydroxyphenyl]triazol-4-yl]propanoic acid
PubChem CID167900605
Molecular FormulaC20H16F2N4O4
Molecular Weight414.37 g/mol
Exact Mass414.11
IUPAC Name3-[1-[5-(5,6-difluoro-1,3-dihydroisoindole-2-carbonyl)-2-hydroxyphenyl]triazol-4-yl]propanoic acid
SMILESO=C(O)CCc1cn(-c2cc(C(=O)N3Cc4cc(F)c(F)cc4C3)ccc2O)nn1
InChIInChI=1S/C20H16F2N4O4/c21-15-5-12-8-25(9-13(12)6-16(15)22)20(30)11-1-3-18(27)17(7-11)26-10-14(23-24-26)2-4-19(28)29/h1,3,5-7,10,27H,2,4,8-9H2,(H,28,29)
InChIKeyGMCYXVXGGUXYNG-UHFFFAOYSA-N
XLogP2.42
TPSA108.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.37
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

CID 167844354
CID 167844354
CID 177863539
CID 177863539

Frequently Asked Questions

What is the IUPAC name of 3-[1-[5-(5,6-difluoro-1,3-dihydroisoindole-2-carbonyl)-2-hydroxyphenyl]triazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-[5-(5,6-difluoro-1,3-dihydroisoindole-2-carbonyl)-2-hydroxyphenyl]triazol-4-yl]propanoic acid (CID 167900605) is 3-[1-[5-(5,6-difluoro-1,3-dihydroisoindole-2-carbonyl)-2-hydroxyphenyl]triazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[5-(5,6-difluoro-1,3-dihydroisoindole-2-carbonyl)-2-hydroxyphenyl]triazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[5-(5,6-difluoro-1,3-dihydroisoindole-2-carbonyl)-2-hydroxyphenyl]triazol-4-yl]propanoic acid is O=C(O)CCc1cn(-c2cc(C(=O)N3Cc4cc(F)c(F)cc4C3)ccc2O)nn1.
What is the InChIKey of 3-[1-[5-(5,6-difluoro-1,3-dihydroisoindole-2-carbonyl)-2-hydroxyphenyl]triazol-4-yl]propanoic acid?
The InChIKey is GMCYXVXGGUXYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N4O4/c21-15-5-12-8-25(9-13(12)6-16(15)22)20(30)11-1-3-18(27)17(7-11)26-10-14(23-24-26)2-4-19(28)29/h1,3,5-7,10,27H,2,4,8-9H2,(H,28,29).
What are the key properties of 3-[1-[5-(5,6-difluoro-1,3-dihydroisoindole-2-carbonyl)-2-hydroxyphenyl]triazol-4-yl]propanoic acid?
3-[1-[5-(5,6-difluoro-1,3-dihydroisoindole-2-carbonyl)-2-hydroxyphenyl]triazol-4-yl]propanoic acid has a molecular weight of 414.37 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[5-(5,6-difluoro-1,3-dihydroisoindole-2-carbonyl)-2-hydroxyphenyl]triazol-4-yl]propanoic acid is sourced from PubChem (CID 167900605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).