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

C24H18ClF5N4O4 — CID 3343520

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

N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-2-(4-nitrophenoxy)acetamide (PubChem CID 3343520) has the molecular formula C24H18ClF5N4O4 and a molecular weight of 556.88 g/mol. Its IUPAC name is N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-2-(4-nitrophenoxy)acetamide.

Molecular Properties

• Compound Name: N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-2-(4-nitrophenoxy)acetamide
• PubChem CID: 3343520
• Molecular Formula: C24H18ClF5N4O4
• Molecular Weight: 556.88 g/mol
• Exact Mass: 556.09
• IUPAC Name: N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-2-(4-nitrophenoxy)acetamide
• SMILES: O=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccc(N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)c(Cl)c1
• InChI: InChI=1S/C24H18ClF5N4O4/c25-16-11-13(31-18(35)12-38-15-4-2-14(3-5-15)34(36)37)1-6-17(16)32-7-9-33(10-8-32)24-22(29)20(27)19(26)21(28)23(24)30/h1-6,11H,7-10,12H2,(H,31,35)
• InChIKey: PPJGUQNQLLMMPN-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 87.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.88
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-(4-nitrophenoxy)acetamide?

The IUPAC name of N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-2-(4-nitrophenoxy)acetamide (CID 3343520) is N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-2-(4-nitrophenoxy)acetamide.

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

The canonical SMILES for N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-2-(4-nitrophenoxy)acetamide is O=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccc(N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)c(Cl)c1.

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

The InChIKey is PPJGUQNQLLMMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF5N4O4/c25-16-11-13(31-18(35)12-38-15-4-2-14(3-5-15)34(36)37)1-6-17(16)32-7-9-33(10-8-32)24-22(29)20(27)19(26)21(28)23(24)30/h1-6,11H,7-10,12H2,(H,31,35).

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

N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-2-(4-nitrophenoxy)acetamide has a molecular weight of 556.88 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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-(4-nitrophenoxy)acetamide is sourced from PubChem (CID 3343520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).