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

C24H18Cl2F5N3OS — CID 3344499

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

N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-2-(4-chlorophenyl)sulfanylacetamide (PubChem CID 3344499) has the molecular formula C24H18Cl2F5N3OS and a molecular weight of 562.39 g/mol. Its IUPAC name is N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-2-(4-chlorophenyl)sulfanylacetamide.

Molecular Properties

• Compound Name: N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-2-(4-chlorophenyl)sulfanylacetamide
• PubChem CID: 3344499
• Molecular Formula: C24H18Cl2F5N3OS
• Molecular Weight: 562.39 g/mol
• Exact Mass: 561.05
• IUPAC Name: N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-2-(4-chlorophenyl)sulfanylacetamide
• SMILES: O=C(CSc1ccc(Cl)cc1)Nc1ccc(N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)c(Cl)c1
• InChI: InChI=1S/C24H18Cl2F5N3OS/c25-13-1-4-15(5-2-13)36-12-18(35)32-14-3-6-17(16(26)11-14)33-7-9-34(10-8-33)24-22(30)20(28)19(27)21(29)23(24)31/h1-6,11H,7-10,12H2,(H,32,35)
• InChIKey: IXKJJWCIPICJQN-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 35.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.39
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-(4-chlorophenyl)sulfanylacetamide?

The IUPAC name of N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-2-(4-chlorophenyl)sulfanylacetamide (CID 3344499) is N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-2-(4-chlorophenyl)sulfanylacetamide.

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

The canonical SMILES for N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-2-(4-chlorophenyl)sulfanylacetamide is O=C(CSc1ccc(Cl)cc1)Nc1ccc(N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)c(Cl)c1.

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

The InChIKey is IXKJJWCIPICJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2F5N3OS/c25-13-1-4-15(5-2-13)36-12-18(35)32-14-3-6-17(16(26)11-14)33-7-9-34(10-8-33)24-22(30)20(28)19(27)21(29)23(24)31/h1-6,11H,7-10,12H2,(H,32,35).

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

N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-2-(4-chlorophenyl)sulfanylacetamide has a molecular weight of 562.39 g/mol, XLogP of 6.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 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-(4-chlorophenyl)sulfanylacetamide is sourced from PubChem (CID 3344499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).