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

C27H38F3N3O2 — CID 42767680

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

N-ethyl-3-methyl-N-[2-oxo-2-[pentyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]ethyl]butanamide (PubChem CID 42767680) has the molecular formula C27H38F3N3O2 and a molecular weight of 493.61 g/mol. Its IUPAC name is N-ethyl-3-methyl-N-[2-oxo-2-[pentyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]ethyl]butanamide.

Molecular Properties

• Compound Name: N-ethyl-3-methyl-N-[2-oxo-2-[pentyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]ethyl]butanamide
• PubChem CID: 42767680
• Molecular Formula: C27H38F3N3O2
• Molecular Weight: 493.61 g/mol
• Exact Mass: 493.29
• IUPAC Name: N-ethyl-3-methyl-N-[2-oxo-2-[pentyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]ethyl]butanamide
• SMILES: CCCCCN(Cc1cccn1Cc1cccc(C(F)(F)F)c1)C(=O)CN(CC)C(=O)CC(C)C
• InChI: InChI=1S/C27H38F3N3O2/c1-5-7-8-14-33(26(35)20-31(6-2)25(34)16-21(3)4)19-24-13-10-15-32(24)18-22-11-9-12-23(17-22)27(28,29)30/h9-13,15,17,21H,5-8,14,16,18-20H2,1-4H3
• InChIKey: JFFDKNUTXOUOLH-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 45.55 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.61
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-ethyl-3-methyl-N-[2-oxo-2-[pentyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]ethyl]butanamide (CID 42767680) is N-ethyl-3-methyl-N-[2-oxo-2-[pentyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]ethyl]butanamide.

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

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

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

The InChIKey is JFFDKNUTXOUOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38F3N3O2/c1-5-7-8-14-33(26(35)20-31(6-2)25(34)16-21(3)4)19-24-13-10-15-32(24)18-22-11-9-12-23(17-22)27(28,29)30/h9-13,15,17,21H,5-8,14,16,18-20H2,1-4H3.

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

N-ethyl-3-methyl-N-[2-oxo-2-[pentyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]ethyl]butanamide has a molecular weight of 493.61 g/mol, XLogP of 5.97, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-3-methyl-N-[2-oxo-2-[pentyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]ethyl]butanamide is sourced from PubChem (CID 42767680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).