1-[3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-thiophen-2-ylethanone

C29H32F3N3O2S — CID 42863767

About 1-[3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-thiophen-2-ylethanone

1-[3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-thiophen-2-ylethanone (PubChem CID 42863767) has the molecular formula C29H32F3N3O2S and a molecular weight of 543.66 g/mol. Its IUPAC name is 1-[3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-thiophen-2-ylethanone.

Molecular Properties

• Compound Name: 1-[3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-thiophen-2-ylethanone
• PubChem CID: 42863767
• Molecular Formula: C29H32F3N3O2S
• Molecular Weight: 543.66 g/mol
• Exact Mass: 543.22
• IUPAC Name: 1-[3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-thiophen-2-ylethanone
• SMILES: COc1cccc(N2CCN(CC3CN(C(=O)Cc4cccs4)CC3c3cccc(C(F)(F)F)c3)CC2)c1
• InChI: InChI=1S/C29H32F3N3O2S/c1-37-25-8-3-7-24(16-25)34-12-10-33(11-13-34)18-22-19-35(28(36)17-26-9-4-14-38-26)20-27(22)21-5-2-6-23(15-21)29(30,31)32/h2-9,14-16,22,27H,10-13,17-20H2,1H3
• InChIKey: UHGZTMKKBWEZQW-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 36.02 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.66
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-thiophen-2-ylethanone?

The IUPAC name of 1-[3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-thiophen-2-ylethanone (CID 42863767) is 1-[3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-thiophen-2-ylethanone.

What is the SMILES notation for 1-[3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-thiophen-2-ylethanone?

The canonical SMILES for 1-[3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-thiophen-2-ylethanone is COc1cccc(N2CCN(CC3CN(C(=O)Cc4cccs4)CC3c3cccc(C(F)(F)F)c3)CC2)c1.

What is the InChIKey of 1-[3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-thiophen-2-ylethanone?

The InChIKey is UHGZTMKKBWEZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N3O2S/c1-37-25-8-3-7-24(16-25)34-12-10-33(11-13-34)18-22-19-35(28(36)17-26-9-4-14-38-26)20-27(22)21-5-2-6-23(15-21)29(30,31)32/h2-9,14-16,22,27H,10-13,17-20H2,1H3.

What are the key properties of 1-[3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-thiophen-2-ylethanone?

1-[3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-thiophen-2-ylethanone has a molecular weight of 543.66 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 42863767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).