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

C25H27F2N3O2 — CID 54739400

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

1-ethyl-3-[(S)-(3-fluorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-hydroxy-6-methylpyridin-2-one (PubChem CID 54739400) has the molecular formula C25H27F2N3O2 and a molecular weight of 439.51 g/mol. Its IUPAC name is 1-ethyl-3-[(S)-(3-fluorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-hydroxy-6-methylpyridin-2-one.

Molecular Properties

• Compound Name: 1-ethyl-3-[(S)-(3-fluorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-hydroxy-6-methylpyridin-2-one
• PubChem CID: 54739400
• Molecular Formula: C25H27F2N3O2
• Molecular Weight: 439.51 g/mol
• Exact Mass: 439.21
• IUPAC Name: 1-ethyl-3-[(S)-(3-fluorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-hydroxy-6-methylpyridin-2-one
• SMILES: CCn1c(C)cc(O)c([C@H](c2cccc(F)c2)N2CCN(c3ccc(F)cc3)CC2)c1=O
• InChI: InChI=1S/C25H27F2N3O2/c1-3-30-17(2)15-22(31)23(25(30)32)24(18-5-4-6-20(27)16-18)29-13-11-28(12-14-29)21-9-7-19(26)8-10-21/h4-10,15-16,24,31H,3,11-14H2,1-2H3/t24-/m0/s1
• InChIKey: IVKKVSIPUKJZEM-DEOSSOPVSA-N
• XLogP: 4.07
• 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	439.51
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-ethyl-3-[(S)-(3-fluorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-hydroxy-6-methylpyridin-2-one (CID 54739400) is 1-ethyl-3-[(S)-(3-fluorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-hydroxy-6-methylpyridin-2-one.

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

The canonical SMILES for 1-ethyl-3-[(S)-(3-fluorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-hydroxy-6-methylpyridin-2-one is CCn1c(C)cc(O)c([C@H](c2cccc(F)c2)N2CCN(c3ccc(F)cc3)CC2)c1=O.

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

The InChIKey is IVKKVSIPUKJZEM-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H27F2N3O2/c1-3-30-17(2)15-22(31)23(25(30)32)24(18-5-4-6-20(27)16-18)29-13-11-28(12-14-29)21-9-7-19(26)8-10-21/h4-10,15-16,24,31H,3,11-14H2,1-2H3/t24-/m0/s1.

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

1-ethyl-3-[(S)-(3-fluorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-hydroxy-6-methylpyridin-2-one has a molecular weight of 439.51 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[(S)-(3-fluorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-hydroxy-6-methylpyridin-2-one is sourced from PubChem (CID 54739400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).