ethenone;N-ethyl-4-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-4-methylpiperidine-1-carboxamide

C28H36FN5O5 — CID 161317510

About ethenone;N-ethyl-4-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-4-methylpiperidine-1-carboxamide

ethenone;N-ethyl-4-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-4-methylpiperidine-1-carboxamide (PubChem CID 161317510) has the molecular formula C28H36FN5O5 and a molecular weight of 541.62 g/mol. Its IUPAC name is ethenone;N-ethyl-4-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-4-methylpiperidine-1-carboxamide.

Molecular Properties

• Compound Name: ethenone;N-ethyl-4-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-4-methylpiperidine-1-carboxamide
• PubChem CID: 161317510
• Molecular Formula: C28H36FN5O5
• Molecular Weight: 541.62 g/mol
• Exact Mass: 541.27
• IUPAC Name: ethenone;N-ethyl-4-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-4-methylpiperidine-1-carboxamide
• SMILES: C=C=O.CCNC(=O)N1CCC(C)(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(C)c3)c(C)n2C)CC1
• InChI: InChI=1S/C26H34FN5O4.C2H2O/c1-7-28-25(36)32-12-10-26(5,11-13-32)30-24(35)22(33)21-16(3)20(17(4)31(21)6)23(34)29-18-8-9-19(27)15(2)14-18;1-2-3/h8-9,14H,7,10-13H2,1-6H3,(H,28,36)(H,29,34)(H,30,35);1H2
• InChIKey: VJRQTBDMKJCLSF-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 129.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.62
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethenone;N-ethyl-4-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-4-methylpiperidine-1-carboxamide?

The IUPAC name of ethenone;N-ethyl-4-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-4-methylpiperidine-1-carboxamide (CID 161317510) is ethenone;N-ethyl-4-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-4-methylpiperidine-1-carboxamide.

What is the SMILES notation for ethenone;N-ethyl-4-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-4-methylpiperidine-1-carboxamide?

The canonical SMILES for ethenone;N-ethyl-4-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-4-methylpiperidine-1-carboxamide is C=C=O.CCNC(=O)N1CCC(C)(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(C)c3)c(C)n2C)CC1.

What is the InChIKey of ethenone;N-ethyl-4-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-4-methylpiperidine-1-carboxamide?

The InChIKey is VJRQTBDMKJCLSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN5O4.C2H2O/c1-7-28-25(36)32-12-10-26(5,11-13-32)30-24(35)22(33)21-16(3)20(17(4)31(21)6)23(34)29-18-8-9-19(27)15(2)14-18;1-2-3/h8-9,14H,7,10-13H2,1-6H3,(H,28,36)(H,29,34)(H,30,35);1H2.

What are the key properties of ethenone;N-ethyl-4-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-4-methylpiperidine-1-carboxamide?

ethenone;N-ethyl-4-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-4-methylpiperidine-1-carboxamide has a molecular weight of 541.62 g/mol, XLogP of 3.23, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethenone;N-ethyl-4-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-4-methylpiperidine-1-carboxamide is sourced from PubChem (CID 161317510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).