2-hydroxy-1-[3-[4-[3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentyl]ethanone

C26H22F3N3O3S — CID 123240697

About 2-hydroxy-1-[3-[4-[3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentyl]ethanone

2-hydroxy-1-[3-[4-[3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentyl]ethanone (PubChem CID 123240697) has the molecular formula C26H22F3N3O3S and a molecular weight of 513.54 g/mol. Its IUPAC name is 2-hydroxy-1-[3-[4-[3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentyl]ethanone.

Molecular Properties

• Compound Name: 2-hydroxy-1-[3-[4-[3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentyl]ethanone
• PubChem CID: 123240697
• Molecular Formula: C26H22F3N3O3S
• Molecular Weight: 513.54 g/mol
• Exact Mass: 513.13
• IUPAC Name: 2-hydroxy-1-[3-[4-[3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentyl]ethanone
• SMILES: O=C(CO)C1CCC(Nc2ccc(-c3nc(-c4cc(-c5ccccc5)c(C(F)(F)F)s4)no3)cc2)C1
• InChI: InChI=1S/C26H22F3N3O3S/c27-26(28,29)23-20(15-4-2-1-3-5-15)13-22(36-23)24-31-25(35-32-24)16-6-9-18(10-7-16)30-19-11-8-17(12-19)21(34)14-33/h1-7,9-10,13,17,19,30,33H,8,11-12,14H2
• InChIKey: FDJCJQHKMQLPIY-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 88.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.54
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[3-[4-[3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentyl]ethanone?

The IUPAC name of 2-hydroxy-1-[3-[4-[3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentyl]ethanone (CID 123240697) is 2-hydroxy-1-[3-[4-[3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentyl]ethanone.

What is the SMILES notation for 2-hydroxy-1-[3-[4-[3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentyl]ethanone?

The canonical SMILES for 2-hydroxy-1-[3-[4-[3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentyl]ethanone is O=C(CO)C1CCC(Nc2ccc(-c3nc(-c4cc(-c5ccccc5)c(C(F)(F)F)s4)no3)cc2)C1.

What is the InChIKey of 2-hydroxy-1-[3-[4-[3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentyl]ethanone?

The InChIKey is FDJCJQHKMQLPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O3S/c27-26(28,29)23-20(15-4-2-1-3-5-15)13-22(36-23)24-31-25(35-32-24)16-6-9-18(10-7-16)30-19-11-8-17(12-19)21(34)14-33/h1-7,9-10,13,17,19,30,33H,8,11-12,14H2.

What are the key properties of 2-hydroxy-1-[3-[4-[3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentyl]ethanone?

2-hydroxy-1-[3-[4-[3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentyl]ethanone has a molecular weight of 513.54 g/mol, XLogP of 6.29, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-1-[3-[4-[3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentyl]ethanone is sourced from PubChem (CID 123240697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).