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

C23H24F5N3O2S — CID 159602952

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

[2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone (PubChem CID 159602952) has the molecular formula C23H24F5N3O2S and a molecular weight of 501.52 g/mol. Its IUPAC name is [2-(2,4-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-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone
• PubChem CID: 159602952
• Molecular Formula: C23H24F5N3O2S
• Molecular Weight: 501.52 g/mol
• Exact Mass: 501.15
• IUPAC Name: [2-(2,4-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)cc2F)CC1
• InChI: InChI=1S/C23H24F5N3O2S/c1-34(33)10-6-15(7-11-34)22(32)31-9-8-30(21-5-2-16(13-29-21)23(26,27)28)14-20(31)18-4-3-17(24)12-19(18)25/h2-5,12-13,15,20H,1,6-11,14H2
• InChIKey: XYYGIKUNELJGAO-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 53.51 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.52
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone?

The IUPAC name of [2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone (CID 159602952) is [2-(2,4-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-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone?

The canonical SMILES for [2-(2,4-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)cc2F)CC1.

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

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

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

[2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone has a molecular weight of 501.52 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone is sourced from PubChem (CID 159602952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).