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

C23H23FN4O4 — CID 68682544

IUPAC2-[4-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]cyclohexyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(C2CCC(NC(=O)c3nnc(Nc4ccccc4F)o3)CC2)cc1
InChIInChI=1S/C23H23FN4O4/c24-18-3-1-2-4-19(18)26-23-28-27-22(32-23)21(31)25-17-11-9-16(10-12-17)15-7-5-14(6-8-15)13-20(29)30/h1-8,16-17H,9-13H2,(H,25,31)(H,26,28)(H,29,30)
InChIKeyWLYABPYUFKPJEM-UHFFFAOYSA-N
MW438.46 g/mol
LogP4.04
Rot. Bonds7

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

2-[4-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]cyclohexyl]phenyl]acetic acid (PubChem CID 68682544) has the molecular formula C23H23FN4O4 and a molecular weight of 438.46 g/mol. Its IUPAC name is 2-[4-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]cyclohexyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]cyclohexyl]phenyl]acetic acid
PubChem CID68682544
Molecular FormulaC23H23FN4O4
Molecular Weight438.46 g/mol
Exact Mass438.17
IUPAC Name2-[4-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]cyclohexyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(C2CCC(NC(=O)c3nnc(Nc4ccccc4F)o3)CC2)cc1
InChIInChI=1S/C23H23FN4O4/c24-18-3-1-2-4-19(18)26-23-28-27-22(32-23)21(31)25-17-11-9-16(10-12-17)15-7-5-14(6-8-15)13-20(29)30/h1-8,16-17H,9-13H2,(H,25,31)(H,26,28)(H,29,30)
InChIKeyWLYABPYUFKPJEM-UHFFFAOYSA-N
XLogP4.04
TPSA117.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]cyclohexyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]cyclohexyl]phenyl]acetic acid (CID 68682544) is 2-[4-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]cyclohexyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]cyclohexyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]cyclohexyl]phenyl]acetic acid is O=C(O)Cc1ccc(C2CCC(NC(=O)c3nnc(Nc4ccccc4F)o3)CC2)cc1.
What is the InChIKey of 2-[4-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]cyclohexyl]phenyl]acetic acid?
The InChIKey is WLYABPYUFKPJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O4/c24-18-3-1-2-4-19(18)26-23-28-27-22(32-23)21(31)25-17-11-9-16(10-12-17)15-7-5-14(6-8-15)13-20(29)30/h1-8,16-17H,9-13H2,(H,25,31)(H,26,28)(H,29,30).
What are the key properties of 2-[4-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]cyclohexyl]phenyl]acetic acid?
2-[4-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]cyclohexyl]phenyl]acetic acid has a molecular weight of 438.46 g/mol, XLogP of 4.04, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]cyclohexyl]phenyl]acetic acid is sourced from PubChem (CID 68682544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).