[(2S)-2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;[(2R)-2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;[2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;(1,1-dioxothian-4-yl)-[(2S)-2-(3-fluorophenyl)-4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methanone

C84H86F17N15O12S4 — CID 158444975

About [(2S)-2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;[(2R)-2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;[2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;(1,1-dioxothian-4-yl)-[(2S)-2-(3-fluorophenyl)-4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methanone

[(2S)-2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;[(2R)-2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;[2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;(1,1-dioxothian-4-yl)-[(2S)-2-(3-fluorophenyl)-4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methanone (PubChem CID 158444975) has the molecular formula C84H86F17N15O12S4 and a molecular weight of 1948.94 g/mol. Its IUPAC name is [(2S)-2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;[(2R)-2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;[2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;(1,1-dioxothian-4-yl)-[(2S)-2-(3-fluorophenyl)-4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [(2S)-2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;[(2R)-2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;[2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;(1,1-dioxothian-4-yl)-[(2S)-2-(3-fluorophenyl)-4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methanone
• PubChem CID: 158444975
• Molecular Formula: C84H86F17N15O12S4
• Molecular Weight: 1948.94 g/mol
• Exact Mass: 1947.52
• IUPAC Name: [(2S)-2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;[(2R)-2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;[2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;(1,1-dioxothian-4-yl)-[(2S)-2-(3-fluorophenyl)-4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methanone
• SMILES: O=C(C1CCS(=O)(=O)CC1)N1CCN(c2ccc(F)cn2)C[C@@H]1c1cccc(F)c1.O=C(C1CCS(=O)(=O)CC1)N1CCN(c2ncc(C(F)(F)F)cn2)CC1c1ccc(F)cc1F.O=C(C1CCS(=O)(=O)CC1)N1CCN(c2ncc(C(F)(F)F)cn2)C[C@@H]1c1ccc(F)cc1F.O=C(C1CCS(=O)(=O)CC1)N1CCN(c2ncc(C(F)(F)F)cn2)C[C@H]1c1ccc(F)cc1F
• InChI: InChI=1S/3C21H21F5N4O3S.C21H23F2N3O3S/c3*22-15-1-2-16(17(23)9-15)18-12-29(20-27-10-14(11-28-20)21(24,25)26)5-6-30(18)19(31)13-3-7-34(32,33)8-4-13;22-17-3-1-2-16(12-17)19-14-25(20-5-4-18(23)13-24-20)8-9-26(19)21(27)15-6-10-30(28,29)11-7-15/h3*1-2,9-11,13,18H,3-8,12H2;1-5,12-13,15,19H,6-11,14H2/t2*18-;;19-/m10.1/s1
• InChIKey: HDGWKNXMQZXMPL-RCOIQVJRSA-N
• XLogP: 11.54
• TPSA: 320.99 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 12
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1948.94
LogP ≤ 5	11.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;[(2R)-2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;[2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;(1,1-dioxothian-4-yl)-[(2S)-2-(3-fluorophenyl)-4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methanone?

The IUPAC name of [(2S)-2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;[(2R)-2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;[2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;(1,1-dioxothian-4-yl)-[(2S)-2-(3-fluorophenyl)-4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methanone (CID 158444975) is [(2S)-2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;[(2R)-2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;[2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;(1,1-dioxothian-4-yl)-[(2S)-2-(3-fluorophenyl)-4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methanone.

What is the SMILES notation for [(2S)-2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;[(2R)-2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;[2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;(1,1-dioxothian-4-yl)-[(2S)-2-(3-fluorophenyl)-4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methanone?

The canonical SMILES for [(2S)-2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;[(2R)-2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;[2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;(1,1-dioxothian-4-yl)-[(2S)-2-(3-fluorophenyl)-4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methanone is O=C(C1CCS(=O)(=O)CC1)N1CCN(c2ccc(F)cn2)C[C@@H]1c1cccc(F)c1.O=C(C1CCS(=O)(=O)CC1)N1CCN(c2ncc(C(F)(F)F)cn2)CC1c1ccc(F)cc1F.O=C(C1CCS(=O)(=O)CC1)N1CCN(c2ncc(C(F)(F)F)cn2)C[C@@H]1c1ccc(F)cc1F.O=C(C1CCS(=O)(=O)CC1)N1CCN(c2ncc(C(F)(F)F)cn2)C[C@H]1c1ccc(F)cc1F.

What is the InChIKey of [(2S)-2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;[(2R)-2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;[2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;(1,1-dioxothian-4-yl)-[(2S)-2-(3-fluorophenyl)-4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methanone?

The InChIKey is HDGWKNXMQZXMPL-RCOIQVJRSA-N. The full InChI is InChI=1S/3C21H21F5N4O3S.C21H23F2N3O3S/c3*22-15-1-2-16(17(23)9-15)18-12-29(20-27-10-14(11-28-20)21(24,25)26)5-6-30(18)19(31)13-3-7-34(32,33)8-4-13;22-17-3-1-2-16(12-17)19-14-25(20-5-4-18(23)13-24-20)8-9-26(19)21(27)15-6-10-30(28,29)11-7-15/h3*1-2,9-11,13,18H,3-8,12H2;1-5,12-13,15,19H,6-11,14H2/t2*18-;;19-/m10.1/s1.

What are the key properties of [(2S)-2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;[(2R)-2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;[2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;(1,1-dioxothian-4-yl)-[(2S)-2-(3-fluorophenyl)-4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methanone?

[(2S)-2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;[(2R)-2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;[2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;(1,1-dioxothian-4-yl)-[(2S)-2-(3-fluorophenyl)-4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methanone has a molecular weight of 1948.94 g/mol, XLogP of 11.54, 12 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;[(2R)-2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;[2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;(1,1-dioxothian-4-yl)-[(2S)-2-(3-fluorophenyl)-4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methanone is sourced from PubChem (CID 158444975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).