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

C25H21ClF5N3O2 — CID 4593742

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

N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-2-(3-methylphenoxy)acetamide (PubChem CID 4593742) has the molecular formula C25H21ClF5N3O2 and a molecular weight of 525.91 g/mol. Its IUPAC name is N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-2-(3-methylphenoxy)acetamide.

Molecular Properties

• Compound Name: N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-2-(3-methylphenoxy)acetamide
• PubChem CID: 4593742
• Molecular Formula: C25H21ClF5N3O2
• Molecular Weight: 525.91 g/mol
• Exact Mass: 525.12
• IUPAC Name: N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-2-(3-methylphenoxy)acetamide
• SMILES: Cc1cccc(OCC(=O)Nc2ccc(N3CCN(c4c(F)c(F)c(F)c(F)c4F)CC3)c(Cl)c2)c1
• InChI: InChI=1S/C25H21ClF5N3O2/c1-14-3-2-4-16(11-14)36-13-19(35)32-15-5-6-18(17(26)12-15)33-7-9-34(10-8-33)25-23(30)21(28)20(27)22(29)24(25)31/h2-6,11-12H,7-10,13H2,1H3,(H,32,35)
• InChIKey: ULFWVQAGJFLCKD-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 N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-2-(3-methylphenoxy)acetamide?

The IUPAC name of N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-2-(3-methylphenoxy)acetamide (CID 4593742) is N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-2-(3-methylphenoxy)acetamide.

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

The canonical SMILES for N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-2-(3-methylphenoxy)acetamide is Cc1cccc(OCC(=O)Nc2ccc(N3CCN(c4c(F)c(F)c(F)c(F)c4F)CC3)c(Cl)c2)c1.

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

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

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

N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-2-(3-methylphenoxy)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 N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-2-(3-methylphenoxy)acetamide is sourced from PubChem (CID 4593742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).