methyl 3-[3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-3-oxopropanoate

C27H32F3N3O4 — CID 42863768

About methyl 3-[3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-3-oxopropanoate

methyl 3-[3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-3-oxopropanoate (PubChem CID 42863768) has the molecular formula C27H32F3N3O4 and a molecular weight of 519.56 g/mol. Its IUPAC name is methyl 3-[3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-3-oxopropanoate.

Molecular Properties

• Compound Name: methyl 3-[3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-3-oxopropanoate
• PubChem CID: 42863768
• Molecular Formula: C27H32F3N3O4
• Molecular Weight: 519.56 g/mol
• Exact Mass: 519.23
• IUPAC Name: methyl 3-[3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-3-oxopropanoate
• SMILES: COC(=O)CC(=O)N1CC(CN2CCN(c3cccc(OC)c3)CC2)C(c2cccc(C(F)(F)F)c2)C1
• InChI: InChI=1S/C27H32F3N3O4/c1-36-23-8-4-7-22(14-23)32-11-9-31(10-12-32)16-20-17-33(25(34)15-26(35)37-2)18-24(20)19-5-3-6-21(13-19)27(28,29)30/h3-8,13-14,20,24H,9-12,15-18H2,1-2H3
• InChIKey: BYOMMRUNCWWMRI-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 62.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.56
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-3-oxopropanoate?

The IUPAC name of methyl 3-[3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-3-oxopropanoate (CID 42863768) is methyl 3-[3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-3-oxopropanoate.

What is the SMILES notation for methyl 3-[3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-3-oxopropanoate?

The canonical SMILES for methyl 3-[3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-3-oxopropanoate is COC(=O)CC(=O)N1CC(CN2CCN(c3cccc(OC)c3)CC2)C(c2cccc(C(F)(F)F)c2)C1.

What is the InChIKey of methyl 3-[3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-3-oxopropanoate?

The InChIKey is BYOMMRUNCWWMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N3O4/c1-36-23-8-4-7-22(14-23)32-11-9-31(10-12-32)16-20-17-33(25(34)15-26(35)37-2)18-24(20)19-5-3-6-21(13-19)27(28,29)30/h3-8,13-14,20,24H,9-12,15-18H2,1-2H3.

What are the key properties of methyl 3-[3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-3-oxopropanoate?

methyl 3-[3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-3-oxopropanoate has a molecular weight of 519.56 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-3-oxopropanoate is sourced from PubChem (CID 42863768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).