[2-(4-fluorophenyl)-4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(4-fluorophenyl)-4-pyrimidin-2-ylpiperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(4-fluorophenyl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone

C63H72F7N11O7S3 — CID 161047772

About [2-(4-fluorophenyl)-4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(4-fluorophenyl)-4-pyrimidin-2-ylpiperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(4-fluorophenyl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone

[2-(4-fluorophenyl)-4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(4-fluorophenyl)-4-pyrimidin-2-ylpiperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(4-fluorophenyl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone (PubChem CID 161047772) has the molecular formula C63H72F7N11O7S3 and a molecular weight of 1324.53 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(4-fluorophenyl)-4-pyrimidin-2-ylpiperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(4-fluorophenyl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone.

Molecular Properties

• Compound Name: [2-(4-fluorophenyl)-4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(4-fluorophenyl)-4-pyrimidin-2-ylpiperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(4-fluorophenyl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone
• PubChem CID: 161047772
• Molecular Formula: C63H72F7N11O7S3
• Molecular Weight: 1324.53 g/mol
• Exact Mass: 1323.47
• IUPAC Name: [2-(4-fluorophenyl)-4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(4-fluorophenyl)-4-pyrimidin-2-ylpiperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(4-fluorophenyl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone
• SMILES: C=S1(=O)CCC(C(=O)N2CCN(c3cc(C(F)(F)F)on3)CC2c2ccc(F)cc2)CC1.C=S1(=O)CCC(C(=O)N2CCN(c3ncc(F)cn3)CC2c2ccc(F)cc2)CC1.C=S1(=O)CCC(C(=O)N2CCN(c3ncccn3)CC2c2ccc(F)cc2)CC1
• InChI: InChI=1S/C21H23F4N3O3S.C21H24F2N4O2S.C21H25FN4O2S/c1-32(30)10-6-15(7-11-32)20(29)28-9-8-27(19-12-18(31-26-19)21(23,24)25)13-17(28)14-2-4-16(22)5-3-14;1-30(29)10-6-16(7-11-30)20(28)27-9-8-26(21-24-12-18(23)13-25-21)14-19(27)15-2-4-17(22)5-3-15;1-29(28)13-7-17(8-14-29)20(27)26-12-11-25(21-23-9-2-10-24-21)15-19(26)16-3-5-18(22)6-4-16/h2-5,12,15,17H,1,6-11,13H2;2-5,12-13,16,19H,1,6-11,14H2;2-6,9-10,17,19H,1,7-8,11-15H2
• InChIKey: UBSLNAIQWGBFIB-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 199.45 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1324.53
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(4-fluorophenyl)-4-pyrimidin-2-ylpiperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(4-fluorophenyl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone?

The IUPAC name of [2-(4-fluorophenyl)-4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(4-fluorophenyl)-4-pyrimidin-2-ylpiperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(4-fluorophenyl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone (CID 161047772) is [2-(4-fluorophenyl)-4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(4-fluorophenyl)-4-pyrimidin-2-ylpiperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(4-fluorophenyl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone.

What is the SMILES notation for [2-(4-fluorophenyl)-4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(4-fluorophenyl)-4-pyrimidin-2-ylpiperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(4-fluorophenyl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone?

The canonical SMILES for [2-(4-fluorophenyl)-4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(4-fluorophenyl)-4-pyrimidin-2-ylpiperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(4-fluorophenyl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone is C=S1(=O)CCC(C(=O)N2CCN(c3cc(C(F)(F)F)on3)CC2c2ccc(F)cc2)CC1.C=S1(=O)CCC(C(=O)N2CCN(c3ncc(F)cn3)CC2c2ccc(F)cc2)CC1.C=S1(=O)CCC(C(=O)N2CCN(c3ncccn3)CC2c2ccc(F)cc2)CC1.

What is the InChIKey of [2-(4-fluorophenyl)-4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(4-fluorophenyl)-4-pyrimidin-2-ylpiperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(4-fluorophenyl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone?

The InChIKey is UBSLNAIQWGBFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F4N3O3S.C21H24F2N4O2S.C21H25FN4O2S/c1-32(30)10-6-15(7-11-32)20(29)28-9-8-27(19-12-18(31-26-19)21(23,24)25)13-17(28)14-2-4-16(22)5-3-14;1-30(29)10-6-16(7-11-30)20(28)27-9-8-26(21-24-12-18(23)13-25-21)14-19(27)15-2-4-17(22)5-3-15;1-29(28)13-7-17(8-14-29)20(27)26-12-11-25(21-23-9-2-10-24-21)15-19(26)16-3-5-18(22)6-4-16/h2-5,12,15,17H,1,6-11,13H2;2-5,12-13,16,19H,1,6-11,14H2;2-6,9-10,17,19H,1,7-8,11-15H2.

What are the key properties of [2-(4-fluorophenyl)-4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(4-fluorophenyl)-4-pyrimidin-2-ylpiperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(4-fluorophenyl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone?

[2-(4-fluorophenyl)-4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(4-fluorophenyl)-4-pyrimidin-2-ylpiperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(4-fluorophenyl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone has a molecular weight of 1324.53 g/mol, XLogP of 7.75, 9 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-fluorophenyl)-4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(4-fluorophenyl)-4-pyrimidin-2-ylpiperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(4-fluorophenyl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone is sourced from PubChem (CID 161047772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).