3-[(S)-(4-chlorophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1-ethyl-4-hydroxy-6-methylpyridin-2-one

C25H27ClFN3O2 — CID 54739382

About 3-[(S)-(4-chlorophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1-ethyl-4-hydroxy-6-methylpyridin-2-one

3-[(S)-(4-chlorophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1-ethyl-4-hydroxy-6-methylpyridin-2-one (PubChem CID 54739382) has the molecular formula C25H27ClFN3O2 and a molecular weight of 455.96 g/mol. Its IUPAC name is 3-[(S)-(4-chlorophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1-ethyl-4-hydroxy-6-methylpyridin-2-one.

Molecular Properties

• Compound Name: 3-[(S)-(4-chlorophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1-ethyl-4-hydroxy-6-methylpyridin-2-one
• PubChem CID: 54739382
• Molecular Formula: C25H27ClFN3O2
• Molecular Weight: 455.96 g/mol
• Exact Mass: 455.18
• IUPAC Name: 3-[(S)-(4-chlorophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1-ethyl-4-hydroxy-6-methylpyridin-2-one
• SMILES: CCn1c(C)cc(O)c([C@H](c2ccc(Cl)cc2)N2CCN(c3ccccc3F)CC2)c1=O
• InChI: InChI=1S/C25H27ClFN3O2/c1-3-30-17(2)16-22(31)23(25(30)32)24(18-8-10-19(26)11-9-18)29-14-12-28(13-15-29)21-7-5-4-6-20(21)27/h4-11,16,24,31H,3,12-15H2,1-2H3/t24-/m0/s1
• InChIKey: BLJAOVFOVISQAI-DEOSSOPVSA-N
• XLogP: 4.59
• TPSA: 48.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.96
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-(4-chlorophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1-ethyl-4-hydroxy-6-methylpyridin-2-one?

The IUPAC name of 3-[(S)-(4-chlorophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1-ethyl-4-hydroxy-6-methylpyridin-2-one (CID 54739382) is 3-[(S)-(4-chlorophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1-ethyl-4-hydroxy-6-methylpyridin-2-one.

What is the SMILES notation for 3-[(S)-(4-chlorophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1-ethyl-4-hydroxy-6-methylpyridin-2-one?

The canonical SMILES for 3-[(S)-(4-chlorophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1-ethyl-4-hydroxy-6-methylpyridin-2-one is CCn1c(C)cc(O)c([C@H](c2ccc(Cl)cc2)N2CCN(c3ccccc3F)CC2)c1=O.

What is the InChIKey of 3-[(S)-(4-chlorophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1-ethyl-4-hydroxy-6-methylpyridin-2-one?

The InChIKey is BLJAOVFOVISQAI-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H27ClFN3O2/c1-3-30-17(2)16-22(31)23(25(30)32)24(18-8-10-19(26)11-9-18)29-14-12-28(13-15-29)21-7-5-4-6-20(21)27/h4-11,16,24,31H,3,12-15H2,1-2H3/t24-/m0/s1.

What are the key properties of 3-[(S)-(4-chlorophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1-ethyl-4-hydroxy-6-methylpyridin-2-one?

3-[(S)-(4-chlorophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1-ethyl-4-hydroxy-6-methylpyridin-2-one has a molecular weight of 455.96 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(S)-(4-chlorophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1-ethyl-4-hydroxy-6-methylpyridin-2-one is sourced from PubChem (CID 54739382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).