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

C24H23F3N4O5 — CID 68683346

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

2-[4-[4-[[5-[2-(trifluoromethoxy)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid (PubChem CID 68683346) has the molecular formula C24H23F3N4O5 and a molecular weight of 504.47 g/mol. Its IUPAC name is 2-[4-[4-[[5-[2-(trifluoromethoxy)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[4-[[5-[2-(trifluoromethoxy)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid
• PubChem CID: 68683346
• Molecular Formula: C24H23F3N4O5
• Molecular Weight: 504.47 g/mol
• Exact Mass: 504.16
• IUPAC Name: 2-[4-[4-[[5-[2-(trifluoromethoxy)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid
• SMILES: O=C(O)CC1CCC(c2ccc(NC(=O)c3nnc(Nc4ccccc4OC(F)(F)F)o3)cc2)CC1
• InChI: InChI=1S/C24H23F3N4O5/c25-24(26,27)36-19-4-2-1-3-18(19)29-23-31-30-22(35-23)21(34)28-17-11-9-16(10-12-17)15-7-5-14(6-8-15)13-20(32)33/h1-4,9-12,14-15H,5-8,13H2,(H,28,34)(H,29,31)(H,32,33)
• InChIKey: RIZIEPQHWPUHAX-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 126.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.47
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[4-[4-[[5-[2-(trifluoromethoxy)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid (CID 68683346) is 2-[4-[4-[[5-[2-(trifluoromethoxy)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid.

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

The canonical SMILES for 2-[4-[4-[[5-[2-(trifluoromethoxy)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid is O=C(O)CC1CCC(c2ccc(NC(=O)c3nnc(Nc4ccccc4OC(F)(F)F)o3)cc2)CC1.

What is the InChIKey of 2-[4-[4-[[5-[2-(trifluoromethoxy)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid?

The InChIKey is RIZIEPQHWPUHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O5/c25-24(26,27)36-19-4-2-1-3-18(19)29-23-31-30-22(35-23)21(34)28-17-11-9-16(10-12-17)15-7-5-14(6-8-15)13-20(32)33/h1-4,9-12,14-15H,5-8,13H2,(H,28,34)(H,29,31)(H,32,33).

What are the key properties of 2-[4-[4-[[5-[2-(trifluoromethoxy)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid?

2-[4-[4-[[5-[2-(trifluoromethoxy)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid has a molecular weight of 504.47 g/mol, XLogP of 5.71, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[[5-[2-(trifluoromethoxy)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 68683346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).