[2-[[2-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]-2-methylpropyl] 2,2-dimethylpropanoate

C26H31F4N3O5 — CID 155177309

About [2-[[2-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]-2-methylpropyl] 2,2-dimethylpropanoate

[2-[[2-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]-2-methylpropyl] 2,2-dimethylpropanoate (PubChem CID 155177309) has the molecular formula C26H31F4N3O5 and a molecular weight of 541.54 g/mol. Its IUPAC name is [2-[[2-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]-2-methylpropyl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [2-[[2-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]-2-methylpropyl] 2,2-dimethylpropanoate
• PubChem CID: 155177309
• Molecular Formula: C26H31F4N3O5
• Molecular Weight: 541.54 g/mol
• Exact Mass: 541.22
• IUPAC Name: [2-[[2-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]-2-methylpropyl] 2,2-dimethylpropanoate
• SMILES: Cc1c(C(=O)C(=O)NC(C)(C)COC(=O)C(C)(C)C)c(C)n(C)c1C(=O)Nc1ccc(F)c(C(F)(F)F)c1
• InChI: InChI=1S/C26H31F4N3O5/c1-13-18(20(34)22(36)32-25(6,7)12-38-23(37)24(3,4)5)14(2)33(8)19(13)21(35)31-15-9-10-17(27)16(11-15)26(28,29)30/h9-11H,12H2,1-8H3,(H,31,35)(H,32,36)
• InChIKey: SEDWTWXBCMEHBS-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 106.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.54
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[2-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]-2-methylpropyl] 2,2-dimethylpropanoate?

The IUPAC name of [2-[[2-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]-2-methylpropyl] 2,2-dimethylpropanoate (CID 155177309) is [2-[[2-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]-2-methylpropyl] 2,2-dimethylpropanoate.

What is the SMILES notation for [2-[[2-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]-2-methylpropyl] 2,2-dimethylpropanoate?

The canonical SMILES for [2-[[2-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]-2-methylpropyl] 2,2-dimethylpropanoate is Cc1c(C(=O)C(=O)NC(C)(C)COC(=O)C(C)(C)C)c(C)n(C)c1C(=O)Nc1ccc(F)c(C(F)(F)F)c1.

What is the InChIKey of [2-[[2-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]-2-methylpropyl] 2,2-dimethylpropanoate?

The InChIKey is SEDWTWXBCMEHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F4N3O5/c1-13-18(20(34)22(36)32-25(6,7)12-38-23(37)24(3,4)5)14(2)33(8)19(13)21(35)31-15-9-10-17(27)16(11-15)26(28,29)30/h9-11H,12H2,1-8H3,(H,31,35)(H,32,36).

What are the key properties of [2-[[2-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]-2-methylpropyl] 2,2-dimethylpropanoate?

[2-[[2-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]-2-methylpropyl] 2,2-dimethylpropanoate has a molecular weight of 541.54 g/mol, XLogP of 4.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[2-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]-2-methylpropyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 155177309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).