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

C23H13F10N3O — CID 4232337

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

2,3,4,5,6-pentafluoro-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide (PubChem CID 4232337) has the molecular formula C23H13F10N3O and a molecular weight of 537.36 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluoro-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 2,3,4,5,6-pentafluoro-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide
• PubChem CID: 4232337
• Molecular Formula: C23H13F10N3O
• Molecular Weight: 537.36 g/mol
• Exact Mass: 537.09
• IUPAC Name: 2,3,4,5,6-pentafluoro-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)c1c(F)c(F)c(F)c(F)c1F
• InChI: InChI=1S/C23H13F10N3O/c24-12-11(13(25)15(27)16(28)14(12)26)23(37)34-9-1-3-10(4-2-9)35-5-7-36(8-6-35)22-20(32)18(30)17(29)19(31)21(22)33/h1-4H,5-8H2,(H,34,37)
• InChIKey: NJZPSIAQXGCNEI-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 35.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.36
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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

The IUPAC name of 2,3,4,5,6-pentafluoro-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide (CID 4232337) is 2,3,4,5,6-pentafluoro-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide.

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

The canonical SMILES for 2,3,4,5,6-pentafluoro-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)c1c(F)c(F)c(F)c(F)c1F.

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

The InChIKey is NJZPSIAQXGCNEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13F10N3O/c24-12-11(13(25)15(27)16(28)14(12)26)23(37)34-9-1-3-10(4-2-9)35-5-7-36(8-6-35)22-20(32)18(30)17(29)19(31)21(22)33/h1-4H,5-8H2,(H,34,37).

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

2,3,4,5,6-pentafluoro-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide has a molecular weight of 537.36 g/mol, XLogP of 5.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,4,5,6-pentafluoro-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide is sourced from PubChem (CID 4232337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).