N-(3-methoxypropyl)-3-phenyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide

C26H29F3N2O2 — CID 42763467

About N-(3-methoxypropyl)-3-phenyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide

N-(3-methoxypropyl)-3-phenyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide (PubChem CID 42763467) has the molecular formula C26H29F3N2O2 and a molecular weight of 458.52 g/mol. Its IUPAC name is N-(3-methoxypropyl)-3-phenyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide.

Molecular Properties

• Compound Name: N-(3-methoxypropyl)-3-phenyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide
• PubChem CID: 42763467
• Molecular Formula: C26H29F3N2O2
• Molecular Weight: 458.52 g/mol
• Exact Mass: 458.22
• IUPAC Name: N-(3-methoxypropyl)-3-phenyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide
• SMILES: COCCCN(Cc1cccn1Cc1cccc(C(F)(F)F)c1)C(=O)CCc1ccccc1
• InChI: InChI=1S/C26H29F3N2O2/c1-33-17-7-16-31(25(32)14-13-21-8-3-2-4-9-21)20-24-12-6-15-30(24)19-22-10-5-11-23(18-22)26(27,28)29/h2-6,8-12,15,18H,7,13-14,16-17,19-20H2,1H3
• InChIKey: RVZFFAUFNKNLBC-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 34.47 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.52
LogP ≤ 5	5.55
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-(3-methoxypropyl)-3-phenyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide?

The IUPAC name of N-(3-methoxypropyl)-3-phenyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide (CID 42763467) is N-(3-methoxypropyl)-3-phenyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide.

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

The canonical SMILES for N-(3-methoxypropyl)-3-phenyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide is COCCCN(Cc1cccn1Cc1cccc(C(F)(F)F)c1)C(=O)CCc1ccccc1.

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

The InChIKey is RVZFFAUFNKNLBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N2O2/c1-33-17-7-16-31(25(32)14-13-21-8-3-2-4-9-21)20-24-12-6-15-30(24)19-22-10-5-11-23(18-22)26(27,28)29/h2-6,8-12,15,18H,7,13-14,16-17,19-20H2,1H3.

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

N-(3-methoxypropyl)-3-phenyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide has a molecular weight of 458.52 g/mol, XLogP of 5.55, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-methoxypropyl)-3-phenyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide is sourced from PubChem (CID 42763467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).