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

C23H12ClF10N3O — CID 5003074

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

N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide (PubChem CID 5003074) has the molecular formula C23H12ClF10N3O and a molecular weight of 571.80 g/mol. Its IUPAC name is N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide.

Molecular Properties

• Compound Name: N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide
• PubChem CID: 5003074
• Molecular Formula: C23H12ClF10N3O
• Molecular Weight: 571.80 g/mol
• Exact Mass: 571.05
• IUPAC Name: N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide
• SMILES: O=C(Nc1ccc(N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)c(Cl)c1)c1c(F)c(F)c(F)c(F)c1F
• InChI: InChI=1S/C23H12ClF10N3O/c24-9-7-8(35-23(38)11-12(25)14(27)16(29)15(28)13(11)26)1-2-10(9)36-3-5-37(6-4-36)22-20(33)18(31)17(30)19(32)21(22)34/h1-2,7H,3-6H2,(H,35,38)
• InChIKey: PYGANBAZPDABDY-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 35.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.80
LogP ≤ 5	6.31
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 N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide?

The IUPAC name of N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide (CID 5003074) is N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide.

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

The canonical SMILES for N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide is O=C(Nc1ccc(N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)c(Cl)c1)c1c(F)c(F)c(F)c(F)c1F.

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

The InChIKey is PYGANBAZPDABDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12ClF10N3O/c24-9-7-8(35-23(38)11-12(25)14(27)16(29)15(28)13(11)26)1-2-10(9)36-3-5-37(6-4-36)22-20(33)18(31)17(30)19(32)21(22)34/h1-2,7H,3-6H2,(H,35,38).

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

N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide has a molecular weight of 571.80 g/mol, XLogP of 6.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 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]-2,3,4,5,6-pentafluorobenzamide is sourced from PubChem (CID 5003074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).