2-oxobutyl 4-[4-[6-(4-methoxyphenyl)-2-pyridinyl]piperazin-1-yl]butanoate;2-oxopropyl 4-[4-[6-(4-methoxyphenyl)-2-pyridinyl]piperazin-1-yl]butanoate;2-oxopropyl 4-[4-[6-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]butanoate

C70H86F3N9O12 — CID 123522338

About 2-oxobutyl 4-[4-[6-(4-methoxyphenyl)-2-pyridinyl]piperazin-1-yl]butanoate;2-oxopropyl 4-[4-[6-(4-methoxyphenyl)-2-pyridinyl]piperazin-1-yl]butanoate;2-oxopropyl 4-[4-[6-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]butanoate

2-oxobutyl 4-[4-[6-(4-methoxyphenyl)-2-pyridinyl]piperazin-1-yl]butanoate;2-oxopropyl 4-[4-[6-(4-methoxyphenyl)-2-pyridinyl]piperazin-1-yl]butanoate;2-oxopropyl 4-[4-[6-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]butanoate (PubChem CID 123522338) has the molecular formula C70H86F3N9O12 and a molecular weight of 1302.50 g/mol. Its IUPAC name is 2-oxobutyl 4-[4-[6-(4-methoxyphenyl)-2-pyridinyl]piperazin-1-yl]butanoate;2-oxopropyl 4-[4-[6-(4-methoxyphenyl)-2-pyridinyl]piperazin-1-yl]butanoate;2-oxopropyl 4-[4-[6-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]butanoate.

Molecular Properties

• Compound Name: 2-oxobutyl 4-[4-[6-(4-methoxyphenyl)-2-pyridinyl]piperazin-1-yl]butanoate;2-oxopropyl 4-[4-[6-(4-methoxyphenyl)-2-pyridinyl]piperazin-1-yl]butanoate;2-oxopropyl 4-[4-[6-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]butanoate
• PubChem CID: 123522338
• Molecular Formula: C70H86F3N9O12
• Molecular Weight: 1302.50 g/mol
• Exact Mass: 1301.63
• IUPAC Name: 2-oxobutyl 4-[4-[6-(4-methoxyphenyl)-2-pyridinyl]piperazin-1-yl]butanoate;2-oxopropyl 4-[4-[6-(4-methoxyphenyl)-2-pyridinyl]piperazin-1-yl]butanoate;2-oxopropyl 4-[4-[6-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]butanoate
• SMILES: CC(=O)COC(=O)CCCN1CCN(c2cccc(-c3cccc(OC(F)(F)F)c3)n2)CC1.CCC(=O)COC(=O)CCCN1CCN(c2cccc(-c3ccc(OC)cc3)n2)CC1.COc1ccc(-c2cccc(N3CCN(CCCC(=O)OCC(C)=O)CC3)n2)cc1
• InChI: InChI=1S/C24H31N3O4.C23H26F3N3O4.C23H29N3O4/c1-3-20(28)18-31-24(29)8-5-13-26-14-16-27(17-15-26)23-7-4-6-22(25-23)19-9-11-21(30-2)12-10-19;1-17(30)16-32-22(31)9-4-10-28-11-13-29(14-12-28)21-8-3-7-20(27-21)18-5-2-6-19(15-18)33-23(24,25)26;1-18(27)17-30-23(28)7-4-12-25-13-15-26(16-14-25)22-6-3-5-21(24-22)19-8-10-20(29-2)11-9-19/h4,6-7,9-12H,3,5,8,13-18H2,1-2H3;2-3,5-8,15H,4,9-14,16H2,1H3;3,5-6,8-11H,4,7,12-17H2,1-2H3
• InChIKey: NDPNGCLRLZEOLG-UHFFFAOYSA-N
• XLogP: 9.65
• TPSA: 215.91 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 28
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1302.50
LogP ≤ 5	9.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-oxobutyl 4-[4-[6-(4-methoxyphenyl)-2-pyridinyl]piperazin-1-yl]butanoate;2-oxopropyl 4-[4-[6-(4-methoxyphenyl)-2-pyridinyl]piperazin-1-yl]butanoate;2-oxopropyl 4-[4-[6-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]butanoate?

The IUPAC name of 2-oxobutyl 4-[4-[6-(4-methoxyphenyl)-2-pyridinyl]piperazin-1-yl]butanoate;2-oxopropyl 4-[4-[6-(4-methoxyphenyl)-2-pyridinyl]piperazin-1-yl]butanoate;2-oxopropyl 4-[4-[6-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]butanoate (CID 123522338) is 2-oxobutyl 4-[4-[6-(4-methoxyphenyl)-2-pyridinyl]piperazin-1-yl]butanoate;2-oxopropyl 4-[4-[6-(4-methoxyphenyl)-2-pyridinyl]piperazin-1-yl]butanoate;2-oxopropyl 4-[4-[6-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]butanoate.

What is the SMILES notation for 2-oxobutyl 4-[4-[6-(4-methoxyphenyl)-2-pyridinyl]piperazin-1-yl]butanoate;2-oxopropyl 4-[4-[6-(4-methoxyphenyl)-2-pyridinyl]piperazin-1-yl]butanoate;2-oxopropyl 4-[4-[6-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]butanoate?

The canonical SMILES for 2-oxobutyl 4-[4-[6-(4-methoxyphenyl)-2-pyridinyl]piperazin-1-yl]butanoate;2-oxopropyl 4-[4-[6-(4-methoxyphenyl)-2-pyridinyl]piperazin-1-yl]butanoate;2-oxopropyl 4-[4-[6-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]butanoate is CC(=O)COC(=O)CCCN1CCN(c2cccc(-c3cccc(OC(F)(F)F)c3)n2)CC1.CCC(=O)COC(=O)CCCN1CCN(c2cccc(-c3ccc(OC)cc3)n2)CC1.COc1ccc(-c2cccc(N3CCN(CCCC(=O)OCC(C)=O)CC3)n2)cc1.

What is the InChIKey of 2-oxobutyl 4-[4-[6-(4-methoxyphenyl)-2-pyridinyl]piperazin-1-yl]butanoate;2-oxopropyl 4-[4-[6-(4-methoxyphenyl)-2-pyridinyl]piperazin-1-yl]butanoate;2-oxopropyl 4-[4-[6-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]butanoate?

The InChIKey is NDPNGCLRLZEOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4.C23H26F3N3O4.C23H29N3O4/c1-3-20(28)18-31-24(29)8-5-13-26-14-16-27(17-15-26)23-7-4-6-22(25-23)19-9-11-21(30-2)12-10-19;1-17(30)16-32-22(31)9-4-10-28-11-13-29(14-12-28)21-8-3-7-20(27-21)18-5-2-6-19(15-18)33-23(24,25)26;1-18(27)17-30-23(28)7-4-12-25-13-15-26(16-14-25)22-6-3-5-21(24-22)19-8-10-20(29-2)11-9-19/h4,6-7,9-12H,3,5,8,13-18H2,1-2H3;2-3,5-8,15H,4,9-14,16H2,1H3;3,5-6,8-11H,4,7,12-17H2,1-2H3.

What are the key properties of 2-oxobutyl 4-[4-[6-(4-methoxyphenyl)-2-pyridinyl]piperazin-1-yl]butanoate;2-oxopropyl 4-[4-[6-(4-methoxyphenyl)-2-pyridinyl]piperazin-1-yl]butanoate;2-oxopropyl 4-[4-[6-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]butanoate?

2-oxobutyl 4-[4-[6-(4-methoxyphenyl)-2-pyridinyl]piperazin-1-yl]butanoate;2-oxopropyl 4-[4-[6-(4-methoxyphenyl)-2-pyridinyl]piperazin-1-yl]butanoate;2-oxopropyl 4-[4-[6-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]butanoate has a molecular weight of 1302.50 g/mol, XLogP of 9.65, 28 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-oxobutyl 4-[4-[6-(4-methoxyphenyl)-2-pyridinyl]piperazin-1-yl]butanoate;2-oxopropyl 4-[4-[6-(4-methoxyphenyl)-2-pyridinyl]piperazin-1-yl]butanoate;2-oxopropyl 4-[4-[6-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]butanoate is sourced from PubChem (CID 123522338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).