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

C24H23F3N4O4S — CID 68685663

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

2-[4-[4-[[5-[4-(trifluoromethylsulfanyl)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid (PubChem CID 68685663) has the molecular formula C24H23F3N4O4S and a molecular weight of 520.53 g/mol. Its IUPAC name is 2-[4-[4-[[5-[4-(trifluoromethylsulfanyl)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[4-[[5-[4-(trifluoromethylsulfanyl)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid
• PubChem CID: 68685663
• Molecular Formula: C24H23F3N4O4S
• Molecular Weight: 520.53 g/mol
• Exact Mass: 520.14
• IUPAC Name: 2-[4-[4-[[5-[4-(trifluoromethylsulfanyl)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid
• SMILES: O=C(O)CC1CCC(c2ccc(NC(=O)c3nnc(Nc4ccc(SC(F)(F)F)cc4)o3)cc2)CC1
• InChI: InChI=1S/C24H23F3N4O4S/c25-24(26,27)36-19-11-9-18(10-12-19)29-23-31-30-22(35-23)21(34)28-17-7-5-16(6-8-17)15-3-1-14(2-4-15)13-20(32)33/h5-12,14-15H,1-4,13H2,(H,28,34)(H,29,31)(H,32,33)
• InChIKey: FHDOUZPKUWKQMS-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 117.35 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	520.53
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[4-[4-[[5-[4-(trifluoromethylsulfanyl)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid (CID 68685663) is 2-[4-[4-[[5-[4-(trifluoromethylsulfanyl)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid.

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

The canonical SMILES for 2-[4-[4-[[5-[4-(trifluoromethylsulfanyl)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid is O=C(O)CC1CCC(c2ccc(NC(=O)c3nnc(Nc4ccc(SC(F)(F)F)cc4)o3)cc2)CC1.

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

The InChIKey is FHDOUZPKUWKQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O4S/c25-24(26,27)36-19-11-9-18(10-12-19)29-23-31-30-22(35-23)21(34)28-17-7-5-16(6-8-17)15-3-1-14(2-4-15)13-20(32)33/h5-12,14-15H,1-4,13H2,(H,28,34)(H,29,31)(H,32,33).

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

2-[4-[4-[[5-[4-(trifluoromethylsulfanyl)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid has a molecular weight of 520.53 g/mol, XLogP of 6.43, 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-[4-(trifluoromethylsulfanyl)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 68685663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).