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

C24H19ClF5N3O — CID 2084128

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

N-[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide (PubChem CID 2084128) has the molecular formula C24H19ClF5N3O and a molecular weight of 495.88 g/mol. Its IUPAC name is N-[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide.

Molecular Properties

• Compound Name: N-[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide
• PubChem CID: 2084128
• Molecular Formula: C24H19ClF5N3O
• Molecular Weight: 495.88 g/mol
• Exact Mass: 495.11
• IUPAC Name: N-[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide
• SMILES: O=C(Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)cc1)c1c(F)c(F)c(F)c(F)c1F
• InChI: InChI=1S/C24H19ClF5N3O/c25-17-4-2-1-3-14(17)13-32-9-11-33(12-10-32)16-7-5-15(6-8-16)31-24(34)18-19(26)21(28)23(30)22(29)20(18)27/h1-8H,9-13H2,(H,31,34)
• InChIKey: HYHMLENPNZQARQ-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 35.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.88
LogP ≤ 5	5.61
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-[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide?

The IUPAC name of N-[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide (CID 2084128) is N-[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide.

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

The canonical SMILES for N-[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide is O=C(Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)cc1)c1c(F)c(F)c(F)c(F)c1F.

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

The InChIKey is HYHMLENPNZQARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF5N3O/c25-17-4-2-1-3-14(17)13-32-9-11-33(12-10-32)16-7-5-15(6-8-16)31-24(34)18-19(26)21(28)23(30)22(29)20(18)27/h1-8H,9-13H2,(H,31,34).

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

N-[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide has a molecular weight of 495.88 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide is sourced from PubChem (CID 2084128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).