[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophen-2-yl]methanone

C21H19Cl2F3N4OS — CID 19496872

About [4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophen-2-yl]methanone

[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophen-2-yl]methanone (PubChem CID 19496872) has the molecular formula C21H19Cl2F3N4OS and a molecular weight of 503.38 g/mol. Its IUPAC name is [4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophen-2-yl]methanone.

Molecular Properties

• Compound Name: [4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophen-2-yl]methanone
• PubChem CID: 19496872
• Molecular Formula: C21H19Cl2F3N4OS
• Molecular Weight: 503.38 g/mol
• Exact Mass: 502.06
• IUPAC Name: [4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophen-2-yl]methanone
• SMILES: O=C(c1cc(Cn2ccc(C(F)(F)F)n2)cs1)N1CCN(Cc2c(Cl)cccc2Cl)CC1
• InChI: InChI=1S/C21H19Cl2F3N4OS/c22-16-2-1-3-17(23)15(16)12-28-6-8-29(9-7-28)20(31)18-10-14(13-32-18)11-30-5-4-19(27-30)21(24,25)26/h1-5,10,13H,6-9,11-12H2
• InChIKey: OAGWDIVNYUCZAY-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 41.37 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.38
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophen-2-yl]methanone?

The IUPAC name of [4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophen-2-yl]methanone (CID 19496872) is [4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophen-2-yl]methanone.

What is the SMILES notation for [4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophen-2-yl]methanone?

The canonical SMILES for [4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophen-2-yl]methanone is O=C(c1cc(Cn2ccc(C(F)(F)F)n2)cs1)N1CCN(Cc2c(Cl)cccc2Cl)CC1.

What is the InChIKey of [4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophen-2-yl]methanone?

The InChIKey is OAGWDIVNYUCZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2F3N4OS/c22-16-2-1-3-17(23)15(16)12-28-6-8-29(9-7-28)20(31)18-10-14(13-32-18)11-30-5-4-19(27-30)21(24,25)26/h1-5,10,13H,6-9,11-12H2.

What are the key properties of [4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophen-2-yl]methanone?

[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophen-2-yl]methanone has a molecular weight of 503.38 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophen-2-yl]methanone is sourced from PubChem (CID 19496872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).