O-methyl 4-[8-[1-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-2,5-dioxopyrrol-3-yl]octyl]piperazine-1-carbothioate

C27H33F3N4O3S — CID 91292812

About O-methyl 4-[8-[1-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-2,5-dioxopyrrol-3-yl]octyl]piperazine-1-carbothioate

O-methyl 4-[8-[1-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-2,5-dioxopyrrol-3-yl]octyl]piperazine-1-carbothioate (PubChem CID 91292812) has the molecular formula C27H33F3N4O3S and a molecular weight of 550.65 g/mol. Its IUPAC name is O-methyl 4-[8-[1-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-2,5-dioxopyrrol-3-yl]octyl]piperazine-1-carbothioate.

Molecular Properties

• Compound Name: O-methyl 4-[8-[1-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-2,5-dioxopyrrol-3-yl]octyl]piperazine-1-carbothioate
• PubChem CID: 91292812
• Molecular Formula: C27H33F3N4O3S
• Molecular Weight: 550.65 g/mol
• Exact Mass: 550.22
• IUPAC Name: O-methyl 4-[8-[1-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-2,5-dioxopyrrol-3-yl]octyl]piperazine-1-carbothioate
• SMILES: COC(=S)N1CCN(CCCCCCCCC2=C(C)C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C2=O)CC1
• InChI: InChI=1S/C27H33F3N4O3S/c1-19-22(9-7-5-3-4-6-8-12-32-13-15-33(16-14-32)26(38)37-2)25(36)34(24(19)35)21-11-10-20(18-31)23(17-21)27(28,29)30/h10-11,17H,3-9,12-16H2,1-2H3
• InChIKey: AKOOKMBNNOTEJI-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 76.88 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.65
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of O-methyl 4-[8-[1-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-2,5-dioxopyrrol-3-yl]octyl]piperazine-1-carbothioate?

The IUPAC name of O-methyl 4-[8-[1-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-2,5-dioxopyrrol-3-yl]octyl]piperazine-1-carbothioate (CID 91292812) is O-methyl 4-[8-[1-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-2,5-dioxopyrrol-3-yl]octyl]piperazine-1-carbothioate.

What is the SMILES notation for O-methyl 4-[8-[1-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-2,5-dioxopyrrol-3-yl]octyl]piperazine-1-carbothioate?

The canonical SMILES for O-methyl 4-[8-[1-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-2,5-dioxopyrrol-3-yl]octyl]piperazine-1-carbothioate is COC(=S)N1CCN(CCCCCCCCC2=C(C)C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C2=O)CC1.

What is the InChIKey of O-methyl 4-[8-[1-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-2,5-dioxopyrrol-3-yl]octyl]piperazine-1-carbothioate?

The InChIKey is AKOOKMBNNOTEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N4O3S/c1-19-22(9-7-5-3-4-6-8-12-32-13-15-33(16-14-32)26(38)37-2)25(36)34(24(19)35)21-11-10-20(18-31)23(17-21)27(28,29)30/h10-11,17H,3-9,12-16H2,1-2H3.

What are the key properties of O-methyl 4-[8-[1-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-2,5-dioxopyrrol-3-yl]octyl]piperazine-1-carbothioate?

O-methyl 4-[8-[1-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-2,5-dioxopyrrol-3-yl]octyl]piperazine-1-carbothioate has a molecular weight of 550.65 g/mol, XLogP of 5.05, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for O-methyl 4-[8-[1-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-2,5-dioxopyrrol-3-yl]octyl]piperazine-1-carbothioate is sourced from PubChem (CID 91292812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).