[2-(2,4-difluorophenyl)-4-pyrimidin-2-ylpiperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone

C66H71F12N11O6S3 — CID 159602949

About [2-(2,4-difluorophenyl)-4-pyrimidin-2-ylpiperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone

[2-(2,4-difluorophenyl)-4-pyrimidin-2-ylpiperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone (PubChem CID 159602949) has the molecular formula C66H71F12N11O6S3 and a molecular weight of 1438.54 g/mol. Its IUPAC name is [2-(2,4-difluorophenyl)-4-pyrimidin-2-ylpiperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone.

Molecular Properties

• Compound Name: [2-(2,4-difluorophenyl)-4-pyrimidin-2-ylpiperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone
• PubChem CID: 159602949
• Molecular Formula: C66H71F12N11O6S3
• Molecular Weight: 1438.54 g/mol
• Exact Mass: 1437.46
• IUPAC Name: [2-(2,4-difluorophenyl)-4-pyrimidin-2-ylpiperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone
• SMILES: C=S1(=O)CCC(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2c2ccc(F)cc2F)CC1.C=S1(=O)CCC(C(=O)N2CCN(c3cnc(C(F)(F)F)cn3)CC2c2ccc(F)cc2F)CC1.C=S1(=O)CCC(C(=O)N2CCN(c3ncccn3)CC2c2ccc(F)cc2F)CC1
• InChI: InChI=1S/C23H24F5N3O2S.C22H23F5N4O2S.C21H24F2N4O2S/c1-34(33)10-6-15(7-11-34)22(32)31-9-8-30(21-5-2-16(13-29-21)23(26,27)28)14-20(31)18-4-3-17(24)12-19(18)25;1-34(33)8-4-14(5-9-34)21(32)31-7-6-30(20-12-28-19(11-29-20)22(25,26)27)13-18(31)16-3-2-15(23)10-17(16)24;1-30(29)11-5-15(6-12-30)20(28)27-10-9-26(21-24-7-2-8-25-21)14-19(27)17-4-3-16(22)13-18(17)23/h2-5,12-13,15,20H,1,6-11,14H2;2-3,10-12,14,18H,1,4-9,13H2;2-4,7-8,13,15,19H,1,5-6,9-12,14H2
• InChIKey: MLSHVGCAOIUQFZ-UHFFFAOYSA-N
• XLogP: 9.46
• TPSA: 186.31 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1438.54
LogP ≤ 5	9.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-difluorophenyl)-4-pyrimidin-2-ylpiperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone?

The IUPAC name of [2-(2,4-difluorophenyl)-4-pyrimidin-2-ylpiperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone (CID 159602949) is [2-(2,4-difluorophenyl)-4-pyrimidin-2-ylpiperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone.

What is the SMILES notation for [2-(2,4-difluorophenyl)-4-pyrimidin-2-ylpiperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone?

The canonical SMILES for [2-(2,4-difluorophenyl)-4-pyrimidin-2-ylpiperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone is C=S1(=O)CCC(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2c2ccc(F)cc2F)CC1.C=S1(=O)CCC(C(=O)N2CCN(c3cnc(C(F)(F)F)cn3)CC2c2ccc(F)cc2F)CC1.C=S1(=O)CCC(C(=O)N2CCN(c3ncccn3)CC2c2ccc(F)cc2F)CC1.

What is the InChIKey of [2-(2,4-difluorophenyl)-4-pyrimidin-2-ylpiperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone?

The InChIKey is MLSHVGCAOIUQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F5N3O2S.C22H23F5N4O2S.C21H24F2N4O2S/c1-34(33)10-6-15(7-11-34)22(32)31-9-8-30(21-5-2-16(13-29-21)23(26,27)28)14-20(31)18-4-3-17(24)12-19(18)25;1-34(33)8-4-14(5-9-34)21(32)31-7-6-30(20-12-28-19(11-29-20)22(25,26)27)13-18(31)16-3-2-15(23)10-17(16)24;1-30(29)11-5-15(6-12-30)20(28)27-10-9-26(21-24-7-2-8-25-21)14-19(27)17-4-3-16(22)13-18(17)23/h2-5,12-13,15,20H,1,6-11,14H2;2-3,10-12,14,18H,1,4-9,13H2;2-4,7-8,13,15,19H,1,5-6,9-12,14H2.

What are the key properties of [2-(2,4-difluorophenyl)-4-pyrimidin-2-ylpiperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone?

[2-(2,4-difluorophenyl)-4-pyrimidin-2-ylpiperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone has a molecular weight of 1438.54 g/mol, XLogP of 9.46, 9 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2,4-difluorophenyl)-4-pyrimidin-2-ylpiperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone is sourced from PubChem (CID 159602949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).