N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-tert-butyl-N-(3-ethoxypropyl)benzamide

C37H44FN3O3 — CID 4029347

About N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-tert-butyl-N-(3-ethoxypropyl)benzamide

N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-tert-butyl-N-(3-ethoxypropyl)benzamide (PubChem CID 4029347) has the molecular formula C37H44FN3O3 and a molecular weight of 597.78 g/mol. Its IUPAC name is N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-tert-butyl-N-(3-ethoxypropyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-tert-butyl-N-(3-ethoxypropyl)benzamide
• PubChem CID: 4029347
• Molecular Formula: C37H44FN3O3
• Molecular Weight: 597.78 g/mol
• Exact Mass: 597.34
• IUPAC Name: N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-tert-butyl-N-(3-ethoxypropyl)benzamide
• SMILES: CCOCCCN(CC(=O)N(Cc1ccccc1)Cc1cccn1Cc1ccc(F)cc1)C(=O)c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C37H44FN3O3/c1-5-44-24-10-23-40(36(43)31-16-18-32(19-17-31)37(2,3)4)28-35(42)41(26-29-11-7-6-8-12-29)27-34-13-9-22-39(34)25-30-14-20-33(38)21-15-30/h6-9,11-22H,5,10,23-28H2,1-4H3
• InChIKey: YUXDEKNHQWCWQR-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 54.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.78
LogP ≤ 5	7.07
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-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-tert-butyl-N-(3-ethoxypropyl)benzamide?

The IUPAC name of N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-tert-butyl-N-(3-ethoxypropyl)benzamide (CID 4029347) is N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-tert-butyl-N-(3-ethoxypropyl)benzamide.

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

The canonical SMILES for N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-tert-butyl-N-(3-ethoxypropyl)benzamide is CCOCCCN(CC(=O)N(Cc1ccccc1)Cc1cccn1Cc1ccc(F)cc1)C(=O)c1ccc(C(C)(C)C)cc1.

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

The InChIKey is YUXDEKNHQWCWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44FN3O3/c1-5-44-24-10-23-40(36(43)31-16-18-32(19-17-31)37(2,3)4)28-35(42)41(26-29-11-7-6-8-12-29)27-34-13-9-22-39(34)25-30-14-20-33(38)21-15-30/h6-9,11-22H,5,10,23-28H2,1-4H3.

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

N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-tert-butyl-N-(3-ethoxypropyl)benzamide has a molecular weight of 597.78 g/mol, XLogP of 7.07, 14 rotatable bonds, 0 hydrogen bond donors, and 4 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]-4-tert-butyl-N-(3-ethoxypropyl)benzamide is sourced from PubChem (CID 4029347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).