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

C23H23FN4O4 — CID 59464331

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

2-[4-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid (PubChem CID 59464331) 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]phenyl]cyclohexyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid
• PubChem CID: 59464331
• Molecular Formula: C23H23FN4O4
• Molecular Weight: 438.46 g/mol
• Exact Mass: 438.17
• IUPAC Name: 2-[4-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid
• SMILES: O=C(O)CC1CCC(c2ccc(NC(=O)c3nnc(Nc4ccccc4F)o3)cc2)CC1
• InChI: 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/h1-4,9-12,14-15H,5-8,13H2,(H,25,31)(H,26,28)(H,29,30)
• InChIKey: YSLYQJRLSVHXAK-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 117.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.46
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid?

The IUPAC name of 2-[4-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid (CID 59464331) is 2-[4-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid.

What is the SMILES notation for 2-[4-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid?

The canonical SMILES for 2-[4-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]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]phenyl]cyclohexyl]acetic acid?

The InChIKey is YSLYQJRLSVHXAK-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/h1-4,9-12,14-15H,5-8,13H2,(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]phenyl]cyclohexyl]acetic acid?

2-[4-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid has a molecular weight of 438.46 g/mol, XLogP of 4.95, 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]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 59464331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).