N-ethyl-N-[2-oxo-2-[pentyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]ethyl]furan-2-carboxamide

C27H32F3N3O3 — CID 4020015

About N-ethyl-N-[2-oxo-2-[pentyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]ethyl]furan-2-carboxamide

N-ethyl-N-[2-oxo-2-[pentyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]ethyl]furan-2-carboxamide (PubChem CID 4020015) has the molecular formula C27H32F3N3O3 and a molecular weight of 503.57 g/mol. Its IUPAC name is N-ethyl-N-[2-oxo-2-[pentyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]ethyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-ethyl-N-[2-oxo-2-[pentyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]ethyl]furan-2-carboxamide
• PubChem CID: 4020015
• Molecular Formula: C27H32F3N3O3
• Molecular Weight: 503.57 g/mol
• Exact Mass: 503.24
• IUPAC Name: N-ethyl-N-[2-oxo-2-[pentyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]ethyl]furan-2-carboxamide
• SMILES: CCCCCN(Cc1cccn1Cc1cccc(C(F)(F)F)c1)C(=O)CN(CC)C(=O)c1ccco1
• InChI: InChI=1S/C27H32F3N3O3/c1-3-5-6-14-33(25(34)20-31(4-2)26(35)24-13-9-16-36-24)19-23-12-8-15-32(23)18-21-10-7-11-22(17-21)27(28,29)30/h7-13,15-17H,3-6,14,18-20H2,1-2H3
• InChIKey: JQWXQYDTTQAEAA-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 58.69 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.57
LogP ≤ 5	5.83
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-N-[2-oxo-2-[pentyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]ethyl]furan-2-carboxamide?

The IUPAC name of N-ethyl-N-[2-oxo-2-[pentyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]ethyl]furan-2-carboxamide (CID 4020015) is N-ethyl-N-[2-oxo-2-[pentyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]ethyl]furan-2-carboxamide.

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

The canonical SMILES for N-ethyl-N-[2-oxo-2-[pentyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]ethyl]furan-2-carboxamide is CCCCCN(Cc1cccn1Cc1cccc(C(F)(F)F)c1)C(=O)CN(CC)C(=O)c1ccco1.

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

The InChIKey is JQWXQYDTTQAEAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N3O3/c1-3-5-6-14-33(25(34)20-31(4-2)26(35)24-13-9-16-36-24)19-23-12-8-15-32(23)18-21-10-7-11-22(17-21)27(28,29)30/h7-13,15-17H,3-6,14,18-20H2,1-2H3.

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

N-ethyl-N-[2-oxo-2-[pentyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]ethyl]furan-2-carboxamide has a molecular weight of 503.57 g/mol, XLogP of 5.83, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N-[2-oxo-2-[pentyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]ethyl]furan-2-carboxamide is sourced from PubChem (CID 4020015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).