N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3,5-dimethoxybenzamide

C35H40FN3O5 — CID 3918485

About N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3,5-dimethoxybenzamide

N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3,5-dimethoxybenzamide (PubChem CID 3918485) has the molecular formula C35H40FN3O5 and a molecular weight of 601.72 g/mol. Its IUPAC name is N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3,5-dimethoxybenzamide.

Molecular Properties

• Compound Name: N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3,5-dimethoxybenzamide
• PubChem CID: 3918485
• Molecular Formula: C35H40FN3O5
• Molecular Weight: 601.72 g/mol
• Exact Mass: 601.30
• IUPAC Name: N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3,5-dimethoxybenzamide
• SMILES: CCOCCCN(CC(=O)N(Cc1ccccc1)Cc1cccn1Cc1ccc(F)cc1)C(=O)c1cc(OC)cc(OC)c1
• InChI: InChI=1S/C35H40FN3O5/c1-4-44-19-9-18-38(35(41)29-20-32(42-2)22-33(21-29)43-3)26-34(40)39(24-27-10-6-5-7-11-27)25-31-12-8-17-37(31)23-28-13-15-30(36)16-14-28/h5-8,10-17,20-22H,4,9,18-19,23-26H2,1-3H3
• InChIKey: GUMSANSDZWRSFT-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 73.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.72
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3,5-dimethoxybenzamide?

The IUPAC name of N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3,5-dimethoxybenzamide (CID 3918485) is N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3,5-dimethoxybenzamide.

What is the SMILES notation for N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3,5-dimethoxybenzamide?

The canonical SMILES for N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3,5-dimethoxybenzamide is CCOCCCN(CC(=O)N(Cc1ccccc1)Cc1cccn1Cc1ccc(F)cc1)C(=O)c1cc(OC)cc(OC)c1.

What is the InChIKey of N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3,5-dimethoxybenzamide?

The InChIKey is GUMSANSDZWRSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40FN3O5/c1-4-44-19-9-18-38(35(41)29-20-32(42-2)22-33(21-29)43-3)26-34(40)39(24-27-10-6-5-7-11-27)25-31-12-8-17-37(31)23-28-13-15-30(36)16-14-28/h5-8,10-17,20-22H,4,9,18-19,23-26H2,1-3H3.

What are the key properties of N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3,5-dimethoxybenzamide?

N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3,5-dimethoxybenzamide has a molecular weight of 601.72 g/mol, XLogP of 5.79, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3,5-dimethoxybenzamide is sourced from PubChem (CID 3918485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).