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

C64H71F9N10O7S3 — CID 161368334

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

[2-(2,3-difluorophenyl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(3-fluorophenyl)-4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(3-fluorophenyl)-4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone (PubChem CID 161368334) has the molecular formula C64H71F9N10O7S3 and a molecular weight of 1359.52 g/mol. Its IUPAC name is [2-(2,3-difluorophenyl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(3-fluorophenyl)-4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(3-fluorophenyl)-4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone.

Molecular Properties

• Compound Name: [2-(2,3-difluorophenyl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(3-fluorophenyl)-4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(3-fluorophenyl)-4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone
• PubChem CID: 161368334
• Molecular Formula: C64H71F9N10O7S3
• Molecular Weight: 1359.52 g/mol
• Exact Mass: 1358.45
• IUPAC Name: [2-(2,3-difluorophenyl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(3-fluorophenyl)-4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(3-fluorophenyl)-4-(5-fluoropyrimidin-2-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)CC2c2cccc(F)c2F)CC1.C=S1(=O)CCC(C(=O)N2CCN(c3ccc(F)cn3)CC2c2cccc(F)c2)CC1.C=S1(=O)CCC(C(=O)N2CCN(c3ncc(F)cn3)CC2c2cccc(F)c2)CC1
• InChI: InChI=1S/C22H25F2N3O2S.C21H22F5N3O3S.C21H24F2N4O2S/c1-30(29)11-7-16(8-12-30)22(28)27-10-9-26(21-6-5-19(24)14-25-21)15-20(27)17-3-2-4-18(23)13-17;1-33(31)9-5-13(6-10-33)20(30)29-8-7-28(18-11-17(32-27-18)21(24,25)26)12-16(29)14-3-2-4-15(22)19(14)23;1-30(29)9-5-15(6-10-30)20(28)27-8-7-26(21-24-12-18(23)13-25-21)14-19(27)16-3-2-4-17(22)11-16/h2-6,13-14,16,20H,1,7-12,15H2;2-4,11,13,16H,1,5-10,12H2;2-4,11-13,15,19H,1,5-10,14H2
• InChIKey: VQCUBHSQVMOCJD-UHFFFAOYSA-N
• XLogP: 8.64
• TPSA: 186.56 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1359.52
LogP ≤ 5	8.64
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-(2,3-difluorophenyl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(3-fluorophenyl)-4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(3-fluorophenyl)-4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone?

The IUPAC name of [2-(2,3-difluorophenyl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(3-fluorophenyl)-4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(3-fluorophenyl)-4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone (CID 161368334) is [2-(2,3-difluorophenyl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(3-fluorophenyl)-4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(3-fluorophenyl)-4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone.

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

The canonical SMILES for [2-(2,3-difluorophenyl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(3-fluorophenyl)-4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(3-fluorophenyl)-4-(5-fluoropyrimidin-2-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)CC2c2cccc(F)c2F)CC1.C=S1(=O)CCC(C(=O)N2CCN(c3ccc(F)cn3)CC2c2cccc(F)c2)CC1.C=S1(=O)CCC(C(=O)N2CCN(c3ncc(F)cn3)CC2c2cccc(F)c2)CC1.

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

The InChIKey is VQCUBHSQVMOCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N3O2S.C21H22F5N3O3S.C21H24F2N4O2S/c1-30(29)11-7-16(8-12-30)22(28)27-10-9-26(21-6-5-19(24)14-25-21)15-20(27)17-3-2-4-18(23)13-17;1-33(31)9-5-13(6-10-33)20(30)29-8-7-28(18-11-17(32-27-18)21(24,25)26)12-16(29)14-3-2-4-15(22)19(14)23;1-30(29)9-5-15(6-10-30)20(28)27-8-7-26(21-24-12-18(23)13-25-21)14-19(27)16-3-2-4-17(22)11-16/h2-6,13-14,16,20H,1,7-12,15H2;2-4,11,13,16H,1,5-10,12H2;2-4,11-13,15,19H,1,5-10,14H2.

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

[2-(2,3-difluorophenyl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(3-fluorophenyl)-4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(3-fluorophenyl)-4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone has a molecular weight of 1359.52 g/mol, XLogP of 8.64, 9 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2,3-difluorophenyl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(3-fluorophenyl)-4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(3-fluorophenyl)-4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone is sourced from PubChem (CID 161368334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).