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

C19H12ClF8N3O2 — CID 43913412

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

N-[3-chloro-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide (PubChem CID 43913412) has the molecular formula C19H12ClF8N3O2 and a molecular weight of 501.76 g/mol. Its IUPAC name is N-[3-chloro-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide.

Molecular Properties

• Compound Name: N-[3-chloro-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide
• PubChem CID: 43913412
• Molecular Formula: C19H12ClF8N3O2
• Molecular Weight: 501.76 g/mol
• Exact Mass: 501.05
• IUPAC Name: N-[3-chloro-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide
• SMILES: O=C(Nc1ccc(N2CCN(C(=O)C(F)(F)F)CC2)c(Cl)c1)c1c(F)c(F)c(F)c(F)c1F
• InChI: InChI=1S/C19H12ClF8N3O2/c20-9-7-8(29-17(32)11-12(21)14(23)16(25)15(24)13(11)22)1-2-10(9)30-3-5-31(6-4-30)18(33)19(26,27)28/h1-2,7H,3-6H2,(H,29,32)
• InChIKey: YYMDWXCIRFDIFQ-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.76
LogP ≤ 5	4.50
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-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide?

The IUPAC name of N-[3-chloro-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide (CID 43913412) is N-[3-chloro-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide.

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

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

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

The InChIKey is YYMDWXCIRFDIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF8N3O2/c20-9-7-8(29-17(32)11-12(21)14(23)16(25)15(24)13(11)22)1-2-10(9)30-3-5-31(6-4-30)18(33)19(26,27)28/h1-2,7H,3-6H2,(H,29,32).

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

N-[3-chloro-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide has a molecular weight of 501.76 g/mol, XLogP of 4.50, 3 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-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide is sourced from PubChem (CID 43913412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).