2-[3-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]phenyl]acetic acid

C23H17FN4O4 — CID 68683791

IUPAC2-[3-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(-c2ccc(NC(=O)c3nnc(Nc4ccccc4F)o3)cc2)c1
InChIInChI=1S/C23H17FN4O4/c24-18-6-1-2-7-19(18)26-23-28-27-22(32-23)21(31)25-17-10-8-15(9-11-17)16-5-3-4-14(12-16)13-20(29)30/h1-12H,13H2,(H,25,31)(H,26,28)(H,29,30)
InChIKeyMLUXMNCPCSFOHY-UHFFFAOYSA-N
MW432.41 g/mol
LogP4.50
Rot. Bonds7

About 2-[3-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]phenyl]acetic acid

2-[3-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]phenyl]acetic acid (PubChem CID 68683791) has the molecular formula C23H17FN4O4 and a molecular weight of 432.41 g/mol. Its IUPAC name is 2-[3-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]phenyl]acetic acid
PubChem CID68683791
Molecular FormulaC23H17FN4O4
Molecular Weight432.41 g/mol
Exact Mass432.12
IUPAC Name2-[3-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(-c2ccc(NC(=O)c3nnc(Nc4ccccc4F)o3)cc2)c1
InChIInChI=1S/C23H17FN4O4/c24-18-6-1-2-7-19(18)26-23-28-27-22(32-23)21(31)25-17-10-8-15(9-11-17)16-5-3-4-14(12-16)13-20(29)30/h1-12H,13H2,(H,25,31)(H,26,28)(H,29,30)
InChIKeyMLUXMNCPCSFOHY-UHFFFAOYSA-N
XLogP4.50
TPSA117.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.41
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]phenyl]acetic acid (CID 68683791) is 2-[3-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]phenyl]acetic acid is O=C(O)Cc1cccc(-c2ccc(NC(=O)c3nnc(Nc4ccccc4F)o3)cc2)c1.
What is the InChIKey of 2-[3-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]phenyl]acetic acid?
The InChIKey is MLUXMNCPCSFOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN4O4/c24-18-6-1-2-7-19(18)26-23-28-27-22(32-23)21(31)25-17-10-8-15(9-11-17)16-5-3-4-14(12-16)13-20(29)30/h1-12H,13H2,(H,25,31)(H,26,28)(H,29,30).
What are the key properties of 2-[3-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]phenyl]acetic acid?
2-[3-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]phenyl]acetic acid has a molecular weight of 432.41 g/mol, XLogP of 4.50, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]phenyl]acetic acid is sourced from PubChem (CID 68683791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).