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

C32H40F3N3O2 — CID 3309617

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

N-ethyl-N-[2-oxo-2-[pentyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]ethyl]-2-phenylbutanamide (PubChem CID 3309617) has the molecular formula C32H40F3N3O2 and a molecular weight of 555.69 g/mol. Its IUPAC name is N-ethyl-N-[2-oxo-2-[pentyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]ethyl]-2-phenylbutanamide.

Molecular Properties

• Compound Name: N-ethyl-N-[2-oxo-2-[pentyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]ethyl]-2-phenylbutanamide
• PubChem CID: 3309617
• Molecular Formula: C32H40F3N3O2
• Molecular Weight: 555.69 g/mol
• Exact Mass: 555.31
• IUPAC Name: N-ethyl-N-[2-oxo-2-[pentyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]ethyl]-2-phenylbutanamide
• SMILES: CCCCCN(Cc1cccn1Cc1cccc(C(F)(F)F)c1)C(=O)CN(CC)C(=O)C(CC)c1ccccc1
• InChI: InChI=1S/C32H40F3N3O2/c1-4-7-11-19-38(30(39)24-36(6-3)31(40)29(5-2)26-15-9-8-10-16-26)23-28-18-13-20-37(28)22-25-14-12-17-27(21-25)32(33,34)35/h8-10,12-18,20-21,29H,4-7,11,19,22-24H2,1-3H3
• InChIKey: ALQFZZSDLLQCMB-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 45.55 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.69
LogP ≤ 5	7.12
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-N-[2-oxo-2-[pentyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]ethyl]-2-phenylbutanamide?

The IUPAC name of N-ethyl-N-[2-oxo-2-[pentyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]ethyl]-2-phenylbutanamide (CID 3309617) is N-ethyl-N-[2-oxo-2-[pentyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]ethyl]-2-phenylbutanamide.

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

The canonical SMILES for N-ethyl-N-[2-oxo-2-[pentyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]ethyl]-2-phenylbutanamide is CCCCCN(Cc1cccn1Cc1cccc(C(F)(F)F)c1)C(=O)CN(CC)C(=O)C(CC)c1ccccc1.

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

The InChIKey is ALQFZZSDLLQCMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F3N3O2/c1-4-7-11-19-38(30(39)24-36(6-3)31(40)29(5-2)26-15-9-8-10-16-26)23-28-18-13-20-37(28)22-25-14-12-17-27(21-25)32(33,34)35/h8-10,12-18,20-21,29H,4-7,11,19,22-24H2,1-3H3.

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

N-ethyl-N-[2-oxo-2-[pentyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]ethyl]-2-phenylbutanamide has a molecular weight of 555.69 g/mol, XLogP of 7.12, 14 rotatable bonds, 0 hydrogen bond donors, and 3 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]-2-phenylbutanamide is sourced from PubChem (CID 3309617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).