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

C23H16ClF5N4O3 — CID 3342665

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

N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-3-nitrobenzamide (PubChem CID 3342665) has the molecular formula C23H16ClF5N4O3 and a molecular weight of 526.85 g/mol. Its IUPAC name is N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-3-nitrobenzamide
• PubChem CID: 3342665
• Molecular Formula: C23H16ClF5N4O3
• Molecular Weight: 526.85 g/mol
• Exact Mass: 526.08
• IUPAC Name: N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-3-nitrobenzamide
• SMILES: O=C(Nc1ccc(N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)c(Cl)c1)c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C23H16ClF5N4O3/c24-15-11-13(30-23(34)12-2-1-3-14(10-12)33(35)36)4-5-16(15)31-6-8-32(9-7-31)22-20(28)18(26)17(25)19(27)21(22)29/h1-5,10-11H,6-9H2,(H,30,34)
• InChIKey: OYKYLLCUGTVLEW-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 N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-3-nitrobenzamide?

The IUPAC name of N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-3-nitrobenzamide (CID 3342665) is N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-3-nitrobenzamide.

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

The canonical SMILES for N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-3-nitrobenzamide is O=C(Nc1ccc(N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)c(Cl)c1)c1cccc([N+](=O)[O-])c1.

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

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

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

N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-3-nitrobenzamide 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 N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-3-nitrobenzamide is sourced from PubChem (CID 3342665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).