[4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2-(2-fluorophenyl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-(5-methylpyrimidin-2-yl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-(5-methylpyrimidin-2-yl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]piperazin-1-yl]methanone

C80H91F9N16O14S4 — CID 158928232

About [4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2-(2-fluorophenyl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-(5-methylpyrimidin-2-yl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-(5-methylpyrimidin-2-yl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]piperazin-1-yl]methanone

[4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2-(2-fluorophenyl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-(5-methylpyrimidin-2-yl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-(5-methylpyrimidin-2-yl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]piperazin-1-yl]methanone (PubChem CID 158928232) has the molecular formula C80H91F9N16O14S4 and a molecular weight of 1799.96 g/mol. Its IUPAC name is [4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2-(2-fluorophenyl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-(5-methylpyrimidin-2-yl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-(5-methylpyrimidin-2-yl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2-(2-fluorophenyl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-(5-methylpyrimidin-2-yl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-(5-methylpyrimidin-2-yl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]piperazin-1-yl]methanone
• PubChem CID: 158928232
• Molecular Formula: C80H91F9N16O14S4
• Molecular Weight: 1799.96 g/mol
• Exact Mass: 1798.56
• IUPAC Name: [4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2-(2-fluorophenyl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-(5-methylpyrimidin-2-yl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-(5-methylpyrimidin-2-yl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]piperazin-1-yl]methanone
• SMILES: Cc1cnc(N2CCN(C(=O)C3CCS(=O)(=O)CC3)C(c3ccc(F)cc3)C2)nc1.Cc1cnc(N2CCN(C(=O)C3CCS(=O)(=O)CC3)C(c3ccccc3F)C2)nc1.O=C(C1CCS(=O)(=O)CC1)N1CCN(c2noc(C(F)(F)F)n2)CC1c1ccccc1F.O=C(C1CCS(=O)(=O)CC1)N1CCN(c2noc(C(F)F)n2)CC1c1ccccc1F
• InChI: InChI=1S/2C21H25FN4O3S.C19H20F4N4O4S.C19H21F3N4O4S/c1-15-12-23-21(24-13-15)25-8-9-26(19(14-25)16-2-4-18(22)5-3-16)20(27)17-6-10-30(28,29)11-7-17;1-15-12-23-21(24-13-15)25-8-9-26(19(14-25)17-4-2-3-5-18(17)22)20(27)16-6-10-30(28,29)11-7-16;20-14-4-2-1-3-13(14)15-11-26(18-24-17(31-25-18)19(21,22)23)7-8-27(15)16(28)12-5-9-32(29,30)10-6-12;20-14-4-2-1-3-13(14)15-11-25(19-23-17(16(21)22)30-24-19)7-8-26(15)18(27)12-5-9-31(28,29)10-6-12/h2-5,12-13,17,19H,6-11,14H2,1H3;2-5,12-13,16,19H,6-11,14H2,1H3;1-4,12,15H,5-11H2;1-4,12,15-16H,5-11H2
• InChIKey: JISDSPSIEUPXOL-UHFFFAOYSA-N
• XLogP: 9.08
• TPSA: 360.16 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 13
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1799.96
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of [4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2-(2-fluorophenyl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-(5-methylpyrimidin-2-yl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-(5-methylpyrimidin-2-yl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]piperazin-1-yl]methanone?

The IUPAC name of [4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2-(2-fluorophenyl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-(5-methylpyrimidin-2-yl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-(5-methylpyrimidin-2-yl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]piperazin-1-yl]methanone (CID 158928232) is [4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2-(2-fluorophenyl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-(5-methylpyrimidin-2-yl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-(5-methylpyrimidin-2-yl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]piperazin-1-yl]methanone.

What is the SMILES notation for [4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2-(2-fluorophenyl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-(5-methylpyrimidin-2-yl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-(5-methylpyrimidin-2-yl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]piperazin-1-yl]methanone?

The canonical SMILES for [4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2-(2-fluorophenyl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-(5-methylpyrimidin-2-yl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-(5-methylpyrimidin-2-yl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]piperazin-1-yl]methanone is Cc1cnc(N2CCN(C(=O)C3CCS(=O)(=O)CC3)C(c3ccc(F)cc3)C2)nc1.Cc1cnc(N2CCN(C(=O)C3CCS(=O)(=O)CC3)C(c3ccccc3F)C2)nc1.O=C(C1CCS(=O)(=O)CC1)N1CCN(c2noc(C(F)(F)F)n2)CC1c1ccccc1F.O=C(C1CCS(=O)(=O)CC1)N1CCN(c2noc(C(F)F)n2)CC1c1ccccc1F.

What is the InChIKey of [4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2-(2-fluorophenyl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-(5-methylpyrimidin-2-yl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-(5-methylpyrimidin-2-yl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]piperazin-1-yl]methanone?

The InChIKey is JISDSPSIEUPXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H25FN4O3S.C19H20F4N4O4S.C19H21F3N4O4S/c1-15-12-23-21(24-13-15)25-8-9-26(19(14-25)16-2-4-18(22)5-3-16)20(27)17-6-10-30(28,29)11-7-17;1-15-12-23-21(24-13-15)25-8-9-26(19(14-25)17-4-2-3-5-18(17)22)20(27)16-6-10-30(28,29)11-7-16;20-14-4-2-1-3-13(14)15-11-26(18-24-17(31-25-18)19(21,22)23)7-8-27(15)16(28)12-5-9-32(29,30)10-6-12;20-14-4-2-1-3-13(14)15-11-25(19-23-17(16(21)22)30-24-19)7-8-26(15)18(27)12-5-9-31(28,29)10-6-12/h2-5,12-13,17,19H,6-11,14H2,1H3;2-5,12-13,16,19H,6-11,14H2,1H3;1-4,12,15H,5-11H2;1-4,12,15-16H,5-11H2.

What are the key properties of [4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2-(2-fluorophenyl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-(5-methylpyrimidin-2-yl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-(5-methylpyrimidin-2-yl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]piperazin-1-yl]methanone?

[4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2-(2-fluorophenyl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-(5-methylpyrimidin-2-yl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-(5-methylpyrimidin-2-yl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]piperazin-1-yl]methanone has a molecular weight of 1799.96 g/mol, XLogP of 9.08, 13 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2-(2-fluorophenyl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-(5-methylpyrimidin-2-yl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-(5-methylpyrimidin-2-yl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 158928232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).