(1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(3-methylphenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone

C80H86F15N15O13S6 — CID 157212036

About (1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(3-methylphenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone

(1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(3-methylphenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone (PubChem CID 157212036) has the molecular formula C80H86F15N15O13S6 and a molecular weight of 1943.03 g/mol. Its IUPAC name is (1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(3-methylphenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: (1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(3-methylphenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
• PubChem CID: 157212036
• Molecular Formula: C80H86F15N15O13S6
• Molecular Weight: 1943.03 g/mol
• Exact Mass: 1941.46
• IUPAC Name: (1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(3-methylphenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
• SMILES: Cc1cccc(C2CN(c3ncc(C(F)(F)F)cn3)CCN2C(=O)C2CCS(=O)(=O)CC2)c1.O=C(C1CCS(=O)(=O)CC1)N1CCN(c2cc(C(F)(F)F)on2)CC1c1cccc(F)c1.O=C(C1CCS(=O)(=O)CC1)N1CCN(c2nnc(C(F)(F)F)s2)CC1c1ccc(F)cc1.O=C(C1CCS(=O)(=O)CC1)N1CCN(c2nnc(C(F)(F)F)s2)CC1c1ccccc1F
• InChI: InChI=1S/C22H25F3N4O3S.C20H21F4N3O4S.2C19H20F4N4O3S2/c1-15-3-2-4-17(11-15)19-14-28(21-26-12-18(13-27-21)22(23,24)25)7-8-29(19)20(30)16-5-9-33(31,32)10-6-16;21-15-3-1-2-14(10-15)16-12-26(18-11-17(31-25-18)20(22,23)24)6-7-27(16)19(28)13-4-8-32(29,30)9-5-13;20-14-3-1-12(2-4-14)15-11-26(18-25-24-17(31-18)19(21,22)23)7-8-27(15)16(28)13-5-9-32(29,30)10-6-13;20-14-4-2-1-3-13(14)15-11-26(18-25-24-17(31-18)19(21,22)23)7-8-27(15)16(28)12-5-9-32(29,30)10-6-12/h2-4,11-13,16,19H,5-10,14H2,1H3;1-3,10-11,13,16H,4-9,12H2;1-4,13,15H,5-11H2;1-4,12,15H,5-11H2
• InChIKey: ARZQAJQHVIUZEJ-UHFFFAOYSA-N
• XLogP: 11.89
• TPSA: 334.13 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 12
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1943.03
LogP ≤ 5	11.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(3-methylphenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?

The IUPAC name of (1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(3-methylphenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone (CID 157212036) is (1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(3-methylphenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone.

What is the SMILES notation for (1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(3-methylphenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?

The canonical SMILES for (1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(3-methylphenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone is Cc1cccc(C2CN(c3ncc(C(F)(F)F)cn3)CCN2C(=O)C2CCS(=O)(=O)CC2)c1.O=C(C1CCS(=O)(=O)CC1)N1CCN(c2cc(C(F)(F)F)on2)CC1c1cccc(F)c1.O=C(C1CCS(=O)(=O)CC1)N1CCN(c2nnc(C(F)(F)F)s2)CC1c1ccc(F)cc1.O=C(C1CCS(=O)(=O)CC1)N1CCN(c2nnc(C(F)(F)F)s2)CC1c1ccccc1F.

What is the InChIKey of (1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(3-methylphenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?

The InChIKey is ARZQAJQHVIUZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O3S.C20H21F4N3O4S.2C19H20F4N4O3S2/c1-15-3-2-4-17(11-15)19-14-28(21-26-12-18(13-27-21)22(23,24)25)7-8-29(19)20(30)16-5-9-33(31,32)10-6-16;21-15-3-1-2-14(10-15)16-12-26(18-11-17(31-25-18)20(22,23)24)6-7-27(16)19(28)13-4-8-32(29,30)9-5-13;20-14-3-1-12(2-4-14)15-11-26(18-25-24-17(31-18)19(21,22)23)7-8-27(15)16(28)13-5-9-32(29,30)10-6-13;20-14-4-2-1-3-13(14)15-11-26(18-25-24-17(31-18)19(21,22)23)7-8-27(15)16(28)12-5-9-32(29,30)10-6-12/h2-4,11-13,16,19H,5-10,14H2,1H3;1-3,10-11,13,16H,4-9,12H2;1-4,13,15H,5-11H2;1-4,12,15H,5-11H2.

What are the key properties of (1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(3-methylphenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?

(1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(3-methylphenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone has a molecular weight of 1943.03 g/mol, XLogP of 11.89, 12 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(3-methylphenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 157212036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).