N-benzyl-N-[2-[3-methoxypropyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]octanamide

C34H44F3N3O3 — CID 42767683

About N-benzyl-N-[2-[3-methoxypropyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]octanamide

N-benzyl-N-[2-[3-methoxypropyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]octanamide (PubChem CID 42767683) has the molecular formula C34H44F3N3O3 and a molecular weight of 599.74 g/mol. Its IUPAC name is N-benzyl-N-[2-[3-methoxypropyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]octanamide.

Molecular Properties

• Compound Name: N-benzyl-N-[2-[3-methoxypropyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]octanamide
• PubChem CID: 42767683
• Molecular Formula: C34H44F3N3O3
• Molecular Weight: 599.74 g/mol
• Exact Mass: 599.33
• IUPAC Name: N-benzyl-N-[2-[3-methoxypropyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]octanamide
• SMILES: CCCCCCCC(=O)N(CC(=O)N(CCCOC)Cc1cccn1Cc1cccc(C(F)(F)F)c1)Cc1ccccc1
• InChI: InChI=1S/C34H44F3N3O3/c1-3-4-5-6-10-19-32(41)40(24-28-14-8-7-9-15-28)27-33(42)39(21-13-22-43-2)26-31-18-12-20-38(31)25-29-16-11-17-30(23-29)34(35,36)37/h7-9,11-12,14-18,20,23H,3-6,10,13,19,21-22,24-27H2,1-2H3
• InChIKey: MWQMZGPHHOYMJS-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 54.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 18
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.74
LogP ≤ 5	7.31
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-benzyl-N-[2-[3-methoxypropyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]octanamide?

The IUPAC name of N-benzyl-N-[2-[3-methoxypropyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]octanamide (CID 42767683) is N-benzyl-N-[2-[3-methoxypropyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]octanamide.

What is the SMILES notation for N-benzyl-N-[2-[3-methoxypropyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]octanamide?

The canonical SMILES for N-benzyl-N-[2-[3-methoxypropyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]octanamide is CCCCCCCC(=O)N(CC(=O)N(CCCOC)Cc1cccn1Cc1cccc(C(F)(F)F)c1)Cc1ccccc1.

What is the InChIKey of N-benzyl-N-[2-[3-methoxypropyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]octanamide?

The InChIKey is MWQMZGPHHOYMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44F3N3O3/c1-3-4-5-6-10-19-32(41)40(24-28-14-8-7-9-15-28)27-33(42)39(21-13-22-43-2)26-31-18-12-20-38(31)25-29-16-11-17-30(23-29)34(35,36)37/h7-9,11-12,14-18,20,23H,3-6,10,13,19,21-22,24-27H2,1-2H3.

What are the key properties of N-benzyl-N-[2-[3-methoxypropyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]octanamide?

N-benzyl-N-[2-[3-methoxypropyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]octanamide has a molecular weight of 599.74 g/mol, XLogP of 7.31, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-N-[2-[3-methoxypropyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]octanamide is sourced from PubChem (CID 42767683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).