[2-(2,4-difluorophenyl)-4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(3,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(3,4-difluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone

C66H70F13N11O6S3 — CID 159728266

About [2-(2,4-difluorophenyl)-4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(3,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(3,4-difluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone

[2-(2,4-difluorophenyl)-4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(3,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(3,4-difluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone (PubChem CID 159728266) has the molecular formula C66H70F13N11O6S3 and a molecular weight of 1456.53 g/mol. Its IUPAC name is [2-(2,4-difluorophenyl)-4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(3,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(3,4-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-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(3,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(3,4-difluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone
• PubChem CID: 159728266
• Molecular Formula: C66H70F13N11O6S3
• Molecular Weight: 1456.53 g/mol
• Exact Mass: 1455.45
• IUPAC Name: [2-(2,4-difluorophenyl)-4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(3,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(3,4-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)c(F)c2)CC1.C=S1(=O)CCC(C(=O)N2CCN(c3cnc(C(F)(F)F)cn3)CC2c2ccc(F)c(F)c2)CC1.C=S1(=O)CCC(C(=O)N2CCN(c3ncc(F)cn3)CC2c2ccc(F)cc2F)CC1
• InChI: InChI=1S/C23H24F5N3O2S.C22H23F5N4O2S.C21H23F3N4O2S/c1-34(33)10-6-15(7-11-34)22(32)31-9-8-30(21-5-3-17(13-29-21)23(26,27)28)14-20(31)16-2-4-18(24)19(25)12-16;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)15-2-3-16(23)17(24)10-15;1-31(30)8-4-14(5-9-31)20(29)28-7-6-27(21-25-11-16(23)12-26-21)13-19(28)17-3-2-15(22)10-18(17)24/h2-5,12-13,15,20H,1,6-11,14H2;2-3,10-12,14,18H,1,4-9,13H2;2-3,10-12,14,19H,1,4-9,13H2
• InChIKey: NAXFLAIOOAGXGQ-UHFFFAOYSA-N
• XLogP: 9.60
• TPSA: 186.31 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1456.53
LogP ≤ 5	9.60
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-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(3,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(3,4-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-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(3,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(3,4-difluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone (CID 159728266) is [2-(2,4-difluorophenyl)-4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(3,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(3,4-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-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(3,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(3,4-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-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(3,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(3,4-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)c(F)c2)CC1.C=S1(=O)CCC(C(=O)N2CCN(c3cnc(C(F)(F)F)cn3)CC2c2ccc(F)c(F)c2)CC1.C=S1(=O)CCC(C(=O)N2CCN(c3ncc(F)cn3)CC2c2ccc(F)cc2F)CC1.

What is the InChIKey of [2-(2,4-difluorophenyl)-4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(3,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(3,4-difluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone?

The InChIKey is NAXFLAIOOAGXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F5N3O2S.C22H23F5N4O2S.C21H23F3N4O2S/c1-34(33)10-6-15(7-11-34)22(32)31-9-8-30(21-5-3-17(13-29-21)23(26,27)28)14-20(31)16-2-4-18(24)19(25)12-16;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)15-2-3-16(23)17(24)10-15;1-31(30)8-4-14(5-9-31)20(29)28-7-6-27(21-25-11-16(23)12-26-21)13-19(28)17-3-2-15(22)10-18(17)24/h2-5,12-13,15,20H,1,6-11,14H2;2-3,10-12,14,18H,1,4-9,13H2;2-3,10-12,14,19H,1,4-9,13H2.

What are the key properties of [2-(2,4-difluorophenyl)-4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(3,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(3,4-difluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone?

[2-(2,4-difluorophenyl)-4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(3,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(3,4-difluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone has a molecular weight of 1456.53 g/mol, XLogP of 9.60, 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-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(3,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(3,4-difluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone is sourced from PubChem (CID 159728266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).