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

C23H16ClF6N3O — CID 3341571

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

N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-3-fluorobenzamide (PubChem CID 3341571) has the molecular formula C23H16ClF6N3O and a molecular weight of 499.84 g/mol. Its IUPAC name is N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-3-fluorobenzamide.

Molecular Properties

• Compound Name: N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-3-fluorobenzamide
• PubChem CID: 3341571
• Molecular Formula: C23H16ClF6N3O
• Molecular Weight: 499.84 g/mol
• Exact Mass: 499.09
• IUPAC Name: N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-3-fluorobenzamide
• SMILES: O=C(Nc1ccc(N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)c(Cl)c1)c1cccc(F)c1
• InChI: InChI=1S/C23H16ClF6N3O/c24-15-11-14(31-23(34)12-2-1-3-13(25)10-12)4-5-16(15)32-6-8-33(9-7-32)22-20(29)18(27)17(26)19(28)21(22)30/h1-5,10-11H,6-9H2,(H,31,34)
• InChIKey: ALJRQPBJWNSODD-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 35.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.84
LogP ≤ 5	5.75
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]-3-fluorobenzamide?

The IUPAC name of N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-3-fluorobenzamide (CID 3341571) is N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-3-fluorobenzamide.

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

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

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

The InChIKey is ALJRQPBJWNSODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF6N3O/c24-15-11-14(31-23(34)12-2-1-3-13(25)10-12)4-5-16(15)32-6-8-33(9-7-32)22-20(29)18(27)17(26)19(28)21(22)30/h1-5,10-11H,6-9H2,(H,31,34).

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

N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-3-fluorobenzamide has a molecular weight of 499.84 g/mol, XLogP of 5.75, 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]-3-fluorobenzamide is sourced from PubChem (CID 3341571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).