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

C24H16ClF6N3O2 — CID 43913477

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

N-[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide (PubChem CID 43913477) has the molecular formula C24H16ClF6N3O2 and a molecular weight of 527.85 g/mol. Its IUPAC name is N-[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide.

Molecular Properties

• Compound Name: N-[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide
• PubChem CID: 43913477
• Molecular Formula: C24H16ClF6N3O2
• Molecular Weight: 527.85 g/mol
• Exact Mass: 527.08
• IUPAC Name: N-[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide
• SMILES: O=C(Nc1cc(Cl)ccc1N1CCN(C(=O)c2ccccc2F)CC1)c1c(F)c(F)c(F)c(F)c1F
• InChI: InChI=1S/C24H16ClF6N3O2/c25-12-5-6-16(33-7-9-34(10-8-33)24(36)13-3-1-2-4-14(13)26)15(11-12)32-23(35)17-18(27)20(29)22(31)21(30)19(17)28/h1-6,11H,7-10H2,(H,32,35)
• InChIKey: LLCMHLONOCWATA-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.85
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'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-[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide?

The IUPAC name of N-[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide (CID 43913477) is N-[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide.

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

The canonical SMILES for N-[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide is O=C(Nc1cc(Cl)ccc1N1CCN(C(=O)c2ccccc2F)CC1)c1c(F)c(F)c(F)c(F)c1F.

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

The InChIKey is LLCMHLONOCWATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClF6N3O2/c25-12-5-6-16(33-7-9-34(10-8-33)24(36)13-3-1-2-4-14(13)26)15(11-12)32-23(35)17-18(27)20(29)22(31)21(30)19(17)28/h1-6,11H,7-10H2,(H,32,35).

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

N-[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide has a molecular weight of 527.85 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide is sourced from PubChem (CID 43913477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).