N-ethyl-2-(4-methoxyphenyl)-N-[2-oxo-2-[pentyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]ethyl]acetamide

C31H38F3N3O3 — CID 42767679

About N-ethyl-2-(4-methoxyphenyl)-N-[2-oxo-2-[pentyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]ethyl]acetamide

N-ethyl-2-(4-methoxyphenyl)-N-[2-oxo-2-[pentyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]ethyl]acetamide (PubChem CID 42767679) has the molecular formula C31H38F3N3O3 and a molecular weight of 557.66 g/mol. Its IUPAC name is N-ethyl-2-(4-methoxyphenyl)-N-[2-oxo-2-[pentyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]ethyl]acetamide.

Molecular Properties

• Compound Name: N-ethyl-2-(4-methoxyphenyl)-N-[2-oxo-2-[pentyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]ethyl]acetamide
• PubChem CID: 42767679
• Molecular Formula: C31H38F3N3O3
• Molecular Weight: 557.66 g/mol
• Exact Mass: 557.29
• IUPAC Name: N-ethyl-2-(4-methoxyphenyl)-N-[2-oxo-2-[pentyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]ethyl]acetamide
• SMILES: CCCCCN(Cc1cccn1Cc1cccc(C(F)(F)F)c1)C(=O)CN(CC)C(=O)Cc1ccc(OC)cc1
• InChI: InChI=1S/C31H38F3N3O3/c1-4-6-7-17-37(30(39)23-35(5-2)29(38)20-24-13-15-28(40-3)16-14-24)22-27-12-9-18-36(27)21-25-10-8-11-26(19-25)31(32,33)34/h8-16,18-19H,4-7,17,20-23H2,1-3H3
• InChIKey: OYSVSHRATBHALO-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 54.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.66
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-(4-methoxyphenyl)-N-[2-oxo-2-[pentyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]ethyl]acetamide?

The IUPAC name of N-ethyl-2-(4-methoxyphenyl)-N-[2-oxo-2-[pentyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]ethyl]acetamide (CID 42767679) is N-ethyl-2-(4-methoxyphenyl)-N-[2-oxo-2-[pentyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]ethyl]acetamide.

What is the SMILES notation for N-ethyl-2-(4-methoxyphenyl)-N-[2-oxo-2-[pentyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]ethyl]acetamide?

The canonical SMILES for N-ethyl-2-(4-methoxyphenyl)-N-[2-oxo-2-[pentyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]ethyl]acetamide is CCCCCN(Cc1cccn1Cc1cccc(C(F)(F)F)c1)C(=O)CN(CC)C(=O)Cc1ccc(OC)cc1.

What is the InChIKey of N-ethyl-2-(4-methoxyphenyl)-N-[2-oxo-2-[pentyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]ethyl]acetamide?

The InChIKey is OYSVSHRATBHALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F3N3O3/c1-4-6-7-17-37(30(39)23-35(5-2)29(38)20-24-13-15-28(40-3)16-14-24)22-27-12-9-18-36(27)21-25-10-8-11-26(19-25)31(32,33)34/h8-16,18-19H,4-7,17,20-23H2,1-3H3.

What are the key properties of N-ethyl-2-(4-methoxyphenyl)-N-[2-oxo-2-[pentyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]ethyl]acetamide?

N-ethyl-2-(4-methoxyphenyl)-N-[2-oxo-2-[pentyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]ethyl]acetamide has a molecular weight of 557.66 g/mol, XLogP of 6.17, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-2-(4-methoxyphenyl)-N-[2-oxo-2-[pentyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]ethyl]acetamide is sourced from PubChem (CID 42767679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).