3-(2,4-dichlorophenyl)-1-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-2-methylprop-2-en-1-one

C25H25Cl2F2N5O2 — CID 141224247

About 3-(2,4-dichlorophenyl)-1-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-2-methylprop-2-en-1-one

3-(2,4-dichlorophenyl)-1-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-2-methylprop-2-en-1-one (PubChem CID 141224247) has the molecular formula C25H25Cl2F2N5O2 and a molecular weight of 536.41 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-1-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-2-methylprop-2-en-1-one.

Molecular Properties

• Compound Name: 3-(2,4-dichlorophenyl)-1-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-2-methylprop-2-en-1-one
• PubChem CID: 141224247
• Molecular Formula: C25H25Cl2F2N5O2
• Molecular Weight: 536.41 g/mol
• Exact Mass: 535.14
• IUPAC Name: 3-(2,4-dichlorophenyl)-1-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-2-methylprop-2-en-1-one
• SMILES: CC(=Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(CC(O)(Cn2cncn2)c2ccc(F)cc2F)CC1
• InChI: InChI=1S/C25H25Cl2F2N5O2/c1-17(10-18-2-3-19(26)11-22(18)27)24(35)33-8-6-32(7-9-33)13-25(36,14-34-16-30-15-31-34)21-5-4-20(28)12-23(21)29/h2-5,10-12,15-16,36H,6-9,13-14H2,1H3
• InChIKey: OCCGEFPDMZDDSL-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 74.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.41
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-1-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-2-methylprop-2-en-1-one?

The IUPAC name of 3-(2,4-dichlorophenyl)-1-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-2-methylprop-2-en-1-one (CID 141224247) is 3-(2,4-dichlorophenyl)-1-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-2-methylprop-2-en-1-one.

What is the SMILES notation for 3-(2,4-dichlorophenyl)-1-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-2-methylprop-2-en-1-one?

The canonical SMILES for 3-(2,4-dichlorophenyl)-1-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-2-methylprop-2-en-1-one is CC(=Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(CC(O)(Cn2cncn2)c2ccc(F)cc2F)CC1.

What is the InChIKey of 3-(2,4-dichlorophenyl)-1-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-2-methylprop-2-en-1-one?

The InChIKey is OCCGEFPDMZDDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2F2N5O2/c1-17(10-18-2-3-19(26)11-22(18)27)24(35)33-8-6-32(7-9-33)13-25(36,14-34-16-30-15-31-34)21-5-4-20(28)12-23(21)29/h2-5,10-12,15-16,36H,6-9,13-14H2,1H3.

What are the key properties of 3-(2,4-dichlorophenyl)-1-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-2-methylprop-2-en-1-one?

3-(2,4-dichlorophenyl)-1-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-2-methylprop-2-en-1-one has a molecular weight of 536.41 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,4-dichlorophenyl)-1-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-2-methylprop-2-en-1-one is sourced from PubChem (CID 141224247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).