1-(3,4-difluorophenyl)-4-[2,4-dimethyl-5-[[4-(2-methylphenyl)piperazin-1-yl]methyl]benzoyl]piperazin-2-one

C₃₁H₃₄F₂N₄O₂ — CID 142349275

About 1-(3,4-difluorophenyl)-4-[2,4-dimethyl-5-[[4-(2-methylphenyl)piperazin-1-yl]methyl]benzoyl]piperazin-2-one

1-(3,4-difluorophenyl)-4-[2,4-dimethyl-5-[[4-(2-methylphenyl)piperazin-1-yl]methyl]benzoyl]piperazin-2-one (PubChem CID 142349275) has the molecular formula C₃₁H₃₄F₂N₄O₂ and a molecular weight of 532.64 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-4-[2,4-dimethyl-5-[[4-(2-methylphenyl)piperazin-1-yl]methyl]benzoyl]piperazin-2-one.

Molecular Properties

• Compound Name: 1-(3,4-difluorophenyl)-4-[2,4-dimethyl-5-[[4-(2-methylphenyl)piperazin-1-yl]methyl]benzoyl]piperazin-2-one
• PubChem CID: 142349275
• Molecular Formula: C₃₁H₃₄F₂N₄O₂
• Molecular Weight: 532.64 g/mol
• Exact Mass: 532.26
• IUPAC Name: 1-(3,4-difluorophenyl)-4-[2,4-dimethyl-5-[[4-(2-methylphenyl)piperazin-1-yl]methyl]benzoyl]piperazin-2-one
• SMILES: Cc1cc(C)c(C(=O)N2CCN(c3ccc(F)c(F)c3)C(=O)C2)cc1CN1CCN(c2ccccc2C)CC1
• InChI: InChI=1S/C31H34F2N4O2/c1-21-6-4-5-7-29(21)35-12-10-34(11-13-35)19-24-17-26(23(3)16-22(24)2)31(39)36-14-15-37(30(38)20-36)25-8-9-27(32)28(33)18-25/h4-9,16-18H,10-15,19-20H2,1-3H3
• InChIKey: BGKIKYWEBIRJJW-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 47.10 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.64
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-4-[2,4-dimethyl-5-[[4-(2-methylphenyl)piperazin-1-yl]methyl]benzoyl]piperazin-2-one?

The IUPAC name of 1-(3,4-difluorophenyl)-4-[2,4-dimethyl-5-[[4-(2-methylphenyl)piperazin-1-yl]methyl]benzoyl]piperazin-2-one (CID 142349275) is 1-(3,4-difluorophenyl)-4-[2,4-dimethyl-5-[[4-(2-methylphenyl)piperazin-1-yl]methyl]benzoyl]piperazin-2-one.

What is the SMILES notation for 1-(3,4-difluorophenyl)-4-[2,4-dimethyl-5-[[4-(2-methylphenyl)piperazin-1-yl]methyl]benzoyl]piperazin-2-one?

The canonical SMILES for 1-(3,4-difluorophenyl)-4-[2,4-dimethyl-5-[[4-(2-methylphenyl)piperazin-1-yl]methyl]benzoyl]piperazin-2-one is Cc1cc(C)c(C(=O)N2CCN(c3ccc(F)c(F)c3)C(=O)C2)cc1CN1CCN(c2ccccc2C)CC1.

What is the InChIKey of 1-(3,4-difluorophenyl)-4-[2,4-dimethyl-5-[[4-(2-methylphenyl)piperazin-1-yl]methyl]benzoyl]piperazin-2-one?

The InChIKey is BGKIKYWEBIRJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F2N4O2/c1-21-6-4-5-7-29(21)35-12-10-34(11-13-35)19-24-17-26(23(3)16-22(24)2)31(39)36-14-15-37(30(38)20-36)25-8-9-27(32)28(33)18-25/h4-9,16-18H,10-15,19-20H2,1-3H3.

What are the key properties of 1-(3,4-difluorophenyl)-4-[2,4-dimethyl-5-[[4-(2-methylphenyl)piperazin-1-yl]methyl]benzoyl]piperazin-2-one?

1-(3,4-difluorophenyl)-4-[2,4-dimethyl-5-[[4-(2-methylphenyl)piperazin-1-yl]methyl]benzoyl]piperazin-2-one has a molecular weight of 532.64 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-difluorophenyl)-4-[2,4-dimethyl-5-[[4-(2-methylphenyl)piperazin-1-yl]methyl]benzoyl]piperazin-2-one is sourced from PubChem (CID 142349275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142349275 — identifiers, structure, computed properties (public domain)

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