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

C21H22F5N3O3S — CID 158715970

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

[2-(3,4-difluorophenyl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone (PubChem CID 158715970) has the molecular formula C21H22F5N3O3S and a molecular weight of 491.48 g/mol. Its IUPAC name is [2-(3,4-difluorophenyl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone.

Molecular Properties

• Compound Name: [2-(3,4-difluorophenyl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone
• PubChem CID: 158715970
• Molecular Formula: C21H22F5N3O3S
• Molecular Weight: 491.48 g/mol
• Exact Mass: 491.13
• IUPAC Name: [2-(3,4-difluorophenyl)-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)c(F)c2)CC1
• InChI: InChI=1S/C21H22F5N3O3S/c1-33(31)8-4-13(5-9-33)20(30)29-7-6-28(19-11-18(32-27-19)21(24,25)26)12-17(29)14-2-3-15(22)16(23)10-14/h2-3,10-11,13,17H,1,4-9,12H2
• InChIKey: QZBMBKDXUAADTF-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 66.65 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.48
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [2-(3,4-difluorophenyl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone (CID 158715970) is [2-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone?

The canonical SMILES for [2-(3,4-difluorophenyl)-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)c(F)c2)CC1.

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

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

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

[2-(3,4-difluorophenyl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone has a molecular weight of 491.48 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3,4-difluorophenyl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone is sourced from PubChem (CID 158715970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).