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

C66H71F11N10O6S3 — CID 160855067

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

[2-(2,3-difluorophenyl)-4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(2,4-difluorophenyl)-4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(2,3-difluorophenyl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone (PubChem CID 160855067) has the molecular formula C66H71F11N10O6S3 and a molecular weight of 1405.54 g/mol. Its IUPAC name is [2-(2,3-difluorophenyl)-4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(2,4-difluorophenyl)-4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(2,3-difluorophenyl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone.

Molecular Properties

• Compound Name: [2-(2,3-difluorophenyl)-4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(2,4-difluorophenyl)-4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(2,3-difluorophenyl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone
• PubChem CID: 160855067
• Molecular Formula: C66H71F11N10O6S3
• Molecular Weight: 1405.54 g/mol
• Exact Mass: 1404.45
• IUPAC Name: [2-(2,3-difluorophenyl)-4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(2,4-difluorophenyl)-4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(2,3-difluorophenyl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone
• SMILES: C=S1(=O)CCC(C(=O)N2CCN(c3ccc(F)cn3)CC2c2ccc(F)cc2F)CC1.C=S1(=O)CCC(C(=O)N2CCN(c3ccc(F)cn3)CC2c2cccc(F)c2F)CC1.C=S1(=O)CCC(C(=O)N2CCN(c3cnc(C(F)(F)F)cn3)CC2c2cccc(F)c2F)CC1
• InChI: InChI=1S/C22H23F5N4O2S.2C22H24F3N3O2S/c1-34(33)9-5-14(6-10-34)21(32)31-8-7-30(19-12-28-18(11-29-19)22(25,26)27)13-17(31)15-3-2-4-16(23)20(15)24;1-31(30)10-6-15(7-11-31)22(29)28-9-8-27(21-5-3-17(24)13-26-21)14-20(28)18-4-2-16(23)12-19(18)25;1-31(30)11-7-15(8-12-31)22(29)28-10-9-27(20-6-5-16(23)13-26-20)14-19(28)17-3-2-4-18(24)21(17)25/h2-4,11-12,14,17H,1,5-10,13H2;2-5,12-13,15,20H,1,6-11,14H2;2-6,13,15,19H,1,7-12,14H2
• InChIKey: SJTHOMWTLCYXJL-UHFFFAOYSA-N
• XLogP: 9.32
• TPSA: 173.42 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1405.54
LogP ≤ 5	9.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [2-(2,3-difluorophenyl)-4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(2,4-difluorophenyl)-4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(2,3-difluorophenyl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone (CID 160855067) is [2-(2,3-difluorophenyl)-4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(2,4-difluorophenyl)-4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(2,3-difluorophenyl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone.

What is the SMILES notation for [2-(2,3-difluorophenyl)-4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(2,4-difluorophenyl)-4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(2,3-difluorophenyl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone?

The canonical SMILES for [2-(2,3-difluorophenyl)-4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(2,4-difluorophenyl)-4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(2,3-difluorophenyl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone is C=S1(=O)CCC(C(=O)N2CCN(c3ccc(F)cn3)CC2c2ccc(F)cc2F)CC1.C=S1(=O)CCC(C(=O)N2CCN(c3ccc(F)cn3)CC2c2cccc(F)c2F)CC1.C=S1(=O)CCC(C(=O)N2CCN(c3cnc(C(F)(F)F)cn3)CC2c2cccc(F)c2F)CC1.

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

The InChIKey is SJTHOMWTLCYXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F5N4O2S.2C22H24F3N3O2S/c1-34(33)9-5-14(6-10-34)21(32)31-8-7-30(19-12-28-18(11-29-19)22(25,26)27)13-17(31)15-3-2-4-16(23)20(15)24;1-31(30)10-6-15(7-11-31)22(29)28-9-8-27(21-5-3-17(24)13-26-21)14-20(28)18-4-2-16(23)12-19(18)25;1-31(30)11-7-15(8-12-31)22(29)28-10-9-27(20-6-5-16(23)13-26-20)14-19(28)17-3-2-4-18(24)21(17)25/h2-4,11-12,14,17H,1,5-10,13H2;2-5,12-13,15,20H,1,6-11,14H2;2-6,13,15,19H,1,7-12,14H2.

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

[2-(2,3-difluorophenyl)-4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(2,4-difluorophenyl)-4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(2,3-difluorophenyl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone has a molecular weight of 1405.54 g/mol, XLogP of 9.32, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2,3-difluorophenyl)-4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(2,4-difluorophenyl)-4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(2,3-difluorophenyl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone is sourced from PubChem (CID 160855067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).