2-(4-chloro-2-methylphenoxy)-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]acetamide

C25H21ClF5N3O2 — CID 4203187

About 2-(4-chloro-2-methylphenoxy)-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]acetamide

2-(4-chloro-2-methylphenoxy)-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]acetamide (PubChem CID 4203187) has the molecular formula C25H21ClF5N3O2 and a molecular weight of 525.91 g/mol. Its IUPAC name is 2-(4-chloro-2-methylphenoxy)-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-chloro-2-methylphenoxy)-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]acetamide
• PubChem CID: 4203187
• Molecular Formula: C25H21ClF5N3O2
• Molecular Weight: 525.91 g/mol
• Exact Mass: 525.12
• IUPAC Name: 2-(4-chloro-2-methylphenoxy)-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]acetamide
• SMILES: Cc1cc(Cl)ccc1OCC(=O)Nc1ccc(N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)cc1
• InChI: InChI=1S/C25H21ClF5N3O2/c1-14-12-15(26)2-7-18(14)36-13-19(35)32-16-3-5-17(6-4-16)33-8-10-34(11-9-33)25-23(30)21(28)20(27)22(29)24(25)31/h2-7,12H,8-11,13H2,1H3,(H,32,35)
• InChIKey: JIOZEBWOQLMFQJ-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 44.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.91
LogP ≤ 5	5.69
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-(4-chloro-2-methylphenoxy)-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]acetamide?

The IUPAC name of 2-(4-chloro-2-methylphenoxy)-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]acetamide (CID 4203187) is 2-(4-chloro-2-methylphenoxy)-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]acetamide.

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

The canonical SMILES for 2-(4-chloro-2-methylphenoxy)-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]acetamide is Cc1cc(Cl)ccc1OCC(=O)Nc1ccc(N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)cc1.

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

The InChIKey is JIOZEBWOQLMFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF5N3O2/c1-14-12-15(26)2-7-18(14)36-13-19(35)32-16-3-5-17(6-4-16)33-8-10-34(11-9-33)25-23(30)21(28)20(27)22(29)24(25)31/h2-7,12H,8-11,13H2,1H3,(H,32,35).

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

2-(4-chloro-2-methylphenoxy)-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]acetamide has a molecular weight of 525.91 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chloro-2-methylphenoxy)-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]acetamide is sourced from PubChem (CID 4203187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).