2-(5-methyl-2-propan-2-ylphenoxy)-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]acetamide

C28H28F5N3O2 — CID 3847124

About 2-(5-methyl-2-propan-2-ylphenoxy)-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]acetamide

2-(5-methyl-2-propan-2-ylphenoxy)-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]acetamide (PubChem CID 3847124) has the molecular formula C28H28F5N3O2 and a molecular weight of 533.54 g/mol. Its IUPAC name is 2-(5-methyl-2-propan-2-ylphenoxy)-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(5-methyl-2-propan-2-ylphenoxy)-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]acetamide
• PubChem CID: 3847124
• Molecular Formula: C28H28F5N3O2
• Molecular Weight: 533.54 g/mol
• Exact Mass: 533.21
• IUPAC Name: 2-(5-methyl-2-propan-2-ylphenoxy)-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]acetamide
• SMILES: Cc1ccc(C(C)C)c(OCC(=O)Nc2ccc(N3CCN(c4c(F)c(F)c(F)c(F)c4F)CC3)cc2)c1
• InChI: InChI=1S/C28H28F5N3O2/c1-16(2)20-9-4-17(3)14-21(20)38-15-22(37)34-18-5-7-19(8-6-18)35-10-12-36(13-11-35)28-26(32)24(30)23(29)25(31)27(28)33/h4-9,14,16H,10-13,15H2,1-3H3,(H,34,37)
• InChIKey: PSLGOYAPVZIAGT-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 44.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.54
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-2-propan-2-ylphenoxy)-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]acetamide?

The IUPAC name of 2-(5-methyl-2-propan-2-ylphenoxy)-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]acetamide (CID 3847124) is 2-(5-methyl-2-propan-2-ylphenoxy)-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]acetamide.

What is the SMILES notation for 2-(5-methyl-2-propan-2-ylphenoxy)-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]acetamide?

The canonical SMILES for 2-(5-methyl-2-propan-2-ylphenoxy)-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]acetamide is Cc1ccc(C(C)C)c(OCC(=O)Nc2ccc(N3CCN(c4c(F)c(F)c(F)c(F)c4F)CC3)cc2)c1.

What is the InChIKey of 2-(5-methyl-2-propan-2-ylphenoxy)-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]acetamide?

The InChIKey is PSLGOYAPVZIAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F5N3O2/c1-16(2)20-9-4-17(3)14-21(20)38-15-22(37)34-18-5-7-19(8-6-18)35-10-12-36(13-11-35)28-26(32)24(30)23(29)25(31)27(28)33/h4-9,14,16H,10-13,15H2,1-3H3,(H,34,37).

What are the key properties of 2-(5-methyl-2-propan-2-ylphenoxy)-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]acetamide?

2-(5-methyl-2-propan-2-ylphenoxy)-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]acetamide has a molecular weight of 533.54 g/mol, XLogP of 6.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-methyl-2-propan-2-ylphenoxy)-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]acetamide is sourced from PubChem (CID 3847124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).