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

C23H16ClF5N4O3 — CID 4500361

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

2-chloro-4-nitro-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide (PubChem CID 4500361) has the molecular formula C23H16ClF5N4O3 and a molecular weight of 526.85 g/mol. Its IUPAC name is 2-chloro-4-nitro-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-4-nitro-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide
• PubChem CID: 4500361
• Molecular Formula: C23H16ClF5N4O3
• Molecular Weight: 526.85 g/mol
• Exact Mass: 526.08
• IUPAC Name: 2-chloro-4-nitro-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide
• SMILES: O=C(Nc1ccc(N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)cc1)c1ccc([N+](=O)[O-])cc1Cl
• InChI: InChI=1S/C23H16ClF5N4O3/c24-16-11-14(33(35)36)5-6-15(16)23(34)30-12-1-3-13(4-2-12)31-7-9-32(10-8-31)22-20(28)18(26)17(25)19(27)21(22)29/h1-6,11H,7-10H2,(H,30,34)
• InChIKey: TZADMQQANINOML-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 78.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.85
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 2-chloro-4-nitro-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide?

The IUPAC name of 2-chloro-4-nitro-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide (CID 4500361) is 2-chloro-4-nitro-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide.

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

The canonical SMILES for 2-chloro-4-nitro-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide is O=C(Nc1ccc(N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)cc1)c1ccc([N+](=O)[O-])cc1Cl.

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

The InChIKey is TZADMQQANINOML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF5N4O3/c24-16-11-14(33(35)36)5-6-15(16)23(34)30-12-1-3-13(4-2-12)31-7-9-32(10-8-31)22-20(28)18(26)17(25)19(27)21(22)29/h1-6,11H,7-10H2,(H,30,34).

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

2-chloro-4-nitro-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide has a molecular weight of 526.85 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-nitro-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide is sourced from PubChem (CID 4500361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).