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

C66H71F13N12O6S3 — CID 157432686

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

[2-(2,3-difluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(2-fluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(3-fluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone (PubChem CID 157432686) has the molecular formula C66H71F13N12O6S3 and a molecular weight of 1471.55 g/mol. Its IUPAC name is [2-(2,3-difluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(2-fluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(3-fluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone.

Molecular Properties

• Compound Name: [2-(2,3-difluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(2-fluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(3-fluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone
• PubChem CID: 157432686
• Molecular Formula: C66H71F13N12O6S3
• Molecular Weight: 1471.55 g/mol
• Exact Mass: 1470.46
• IUPAC Name: [2-(2,3-difluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(2-fluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(3-fluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone
• SMILES: C=S1(=O)CCC(C(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2c2cccc(F)c2)CC1.C=S1(=O)CCC(C(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2c2cccc(F)c2F)CC1.C=S1(=O)CCC(C(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2c2ccccc2F)CC1
• InChI: InChI=1S/C22H23F5N4O2S.2C22H24F4N4O2S/c1-34(33)9-5-14(6-10-34)20(32)31-8-7-30(21-28-11-15(12-29-21)22(25,26)27)13-18(31)16-3-2-4-17(23)19(16)24;1-33(32)9-5-15(6-10-33)20(31)30-8-7-29(14-19(30)16-3-2-4-18(23)11-16)21-27-12-17(13-28-21)22(24,25)26;1-33(32)10-6-15(7-11-33)20(31)30-9-8-29(14-19(30)17-4-2-3-5-18(17)23)21-27-12-16(13-28-21)22(24,25)26/h2-4,11-12,14,18H,1,5-10,13H2;2-4,11-13,15,19H,1,5-10,14H2;2-5,12-13,15,19H,1,6-11,14H2
• InChIKey: BQSQBDZESKNBIG-UHFFFAOYSA-N
• XLogP: 9.59
• TPSA: 199.20 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1471.55
LogP ≤ 5	9.59
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-(2,3-difluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(2-fluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(3-fluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone?

The IUPAC name of [2-(2,3-difluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(2-fluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(3-fluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone (CID 157432686) is [2-(2,3-difluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(2-fluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(3-fluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-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)pyrimidin-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(2-fluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(3-fluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone?

The canonical SMILES for [2-(2,3-difluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(2-fluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(3-fluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone is C=S1(=O)CCC(C(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2c2cccc(F)c2)CC1.C=S1(=O)CCC(C(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2c2cccc(F)c2F)CC1.C=S1(=O)CCC(C(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2c2ccccc2F)CC1.

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

The InChIKey is BQSQBDZESKNBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F5N4O2S.2C22H24F4N4O2S/c1-34(33)9-5-14(6-10-34)20(32)31-8-7-30(21-28-11-15(12-29-21)22(25,26)27)13-18(31)16-3-2-4-17(23)19(16)24;1-33(32)9-5-15(6-10-33)20(31)30-8-7-29(14-19(30)16-3-2-4-18(23)11-16)21-27-12-17(13-28-21)22(24,25)26;1-33(32)10-6-15(7-11-33)20(31)30-9-8-29(14-19(30)17-4-2-3-5-18(17)23)21-27-12-16(13-28-21)22(24,25)26/h2-4,11-12,14,18H,1,5-10,13H2;2-4,11-13,15,19H,1,5-10,14H2;2-5,12-13,15,19H,1,6-11,14H2.

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

[2-(2,3-difluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(2-fluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(3-fluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone has a molecular weight of 1471.55 g/mol, XLogP of 9.59, 9 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2,3-difluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(2-fluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(3-fluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone is sourced from PubChem (CID 157432686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).