2,6-dichloro-N-[1-[[2-(1,1-difluorobut-2-enyl)-6-fluorophenyl]methyl]pyrazol-3-yl]benzamide

C21H16Cl2F3N3O — CID 91044700

About 2,6-dichloro-N-[1-[[2-(1,1-difluorobut-2-enyl)-6-fluorophenyl]methyl]pyrazol-3-yl]benzamide

2,6-dichloro-N-[1-[[2-(1,1-difluorobut-2-enyl)-6-fluorophenyl]methyl]pyrazol-3-yl]benzamide (PubChem CID 91044700) has the molecular formula C21H16Cl2F3N3O and a molecular weight of 454.28 g/mol. Its IUPAC name is 2,6-dichloro-N-[1-[[2-(1,1-difluorobut-2-enyl)-6-fluorophenyl]methyl]pyrazol-3-yl]benzamide.

Molecular Properties

• Compound Name: 2,6-dichloro-N-[1-[[2-(1,1-difluorobut-2-enyl)-6-fluorophenyl]methyl]pyrazol-3-yl]benzamide
• PubChem CID: 91044700
• Molecular Formula: C21H16Cl2F3N3O
• Molecular Weight: 454.28 g/mol
• Exact Mass: 453.06
• IUPAC Name: 2,6-dichloro-N-[1-[[2-(1,1-difluorobut-2-enyl)-6-fluorophenyl]methyl]pyrazol-3-yl]benzamide
• SMILES: CC=CC(F)(F)c1cccc(F)c1Cn1ccc(NC(=O)c2c(Cl)cccc2Cl)n1
• InChI: InChI=1S/C21H16Cl2F3N3O/c1-2-10-21(25,26)14-5-3-8-17(24)13(14)12-29-11-9-18(28-29)27-20(30)19-15(22)6-4-7-16(19)23/h2-11H,12H2,1H3,(H,27,28,30)
• InChIKey: CHRVFEINTKAMHS-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 46.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.28
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[1-[[2-(1,1-difluorobut-2-enyl)-6-fluorophenyl]methyl]pyrazol-3-yl]benzamide?

The IUPAC name of 2,6-dichloro-N-[1-[[2-(1,1-difluorobut-2-enyl)-6-fluorophenyl]methyl]pyrazol-3-yl]benzamide (CID 91044700) is 2,6-dichloro-N-[1-[[2-(1,1-difluorobut-2-enyl)-6-fluorophenyl]methyl]pyrazol-3-yl]benzamide.

What is the SMILES notation for 2,6-dichloro-N-[1-[[2-(1,1-difluorobut-2-enyl)-6-fluorophenyl]methyl]pyrazol-3-yl]benzamide?

The canonical SMILES for 2,6-dichloro-N-[1-[[2-(1,1-difluorobut-2-enyl)-6-fluorophenyl]methyl]pyrazol-3-yl]benzamide is CC=CC(F)(F)c1cccc(F)c1Cn1ccc(NC(=O)c2c(Cl)cccc2Cl)n1.

What is the InChIKey of 2,6-dichloro-N-[1-[[2-(1,1-difluorobut-2-enyl)-6-fluorophenyl]methyl]pyrazol-3-yl]benzamide?

The InChIKey is CHRVFEINTKAMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2F3N3O/c1-2-10-21(25,26)14-5-3-8-17(24)13(14)12-29-11-9-18(28-29)27-20(30)19-15(22)6-4-7-16(19)23/h2-11H,12H2,1H3,(H,27,28,30).

What are the key properties of 2,6-dichloro-N-[1-[[2-(1,1-difluorobut-2-enyl)-6-fluorophenyl]methyl]pyrazol-3-yl]benzamide?

2,6-dichloro-N-[1-[[2-(1,1-difluorobut-2-enyl)-6-fluorophenyl]methyl]pyrazol-3-yl]benzamide has a molecular weight of 454.28 g/mol, XLogP of 6.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-dichloro-N-[1-[[2-(1,1-difluorobut-2-enyl)-6-fluorophenyl]methyl]pyrazol-3-yl]benzamide is sourced from PubChem (CID 91044700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).