N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-(3-ethoxypropyl)-2-fluorobenzamide

C30H37ClFN3O3 — CID 4037548

About N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-(3-ethoxypropyl)-2-fluorobenzamide

N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-(3-ethoxypropyl)-2-fluorobenzamide (PubChem CID 4037548) has the molecular formula C30H37ClFN3O3 and a molecular weight of 542.10 g/mol. Its IUPAC name is N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-(3-ethoxypropyl)-2-fluorobenzamide.

Molecular Properties

• Compound Name: N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-(3-ethoxypropyl)-2-fluorobenzamide
• PubChem CID: 4037548
• Molecular Formula: C30H37ClFN3O3
• Molecular Weight: 542.10 g/mol
• Exact Mass: 541.25
• IUPAC Name: N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-(3-ethoxypropyl)-2-fluorobenzamide
• SMILES: CCOCCCN(CC(=O)N(Cc1cccn1Cc1ccccc1Cl)CC(C)C)C(=O)c1ccccc1F
• InChI: InChI=1S/C30H37ClFN3O3/c1-4-38-18-10-17-34(30(37)26-13-6-8-15-28(26)32)22-29(36)35(19-23(2)3)21-25-12-9-16-33(25)20-24-11-5-7-14-27(24)31/h5-9,11-16,23H,4,10,17-22H2,1-3H3
• InChIKey: ABPWISZVWCCYHG-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 54.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.10
LogP ≤ 5	5.88
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-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-(3-ethoxypropyl)-2-fluorobenzamide?

The IUPAC name of N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-(3-ethoxypropyl)-2-fluorobenzamide (CID 4037548) is N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-(3-ethoxypropyl)-2-fluorobenzamide.

What is the SMILES notation for N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-(3-ethoxypropyl)-2-fluorobenzamide?

The canonical SMILES for N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-(3-ethoxypropyl)-2-fluorobenzamide is CCOCCCN(CC(=O)N(Cc1cccn1Cc1ccccc1Cl)CC(C)C)C(=O)c1ccccc1F.

What is the InChIKey of N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-(3-ethoxypropyl)-2-fluorobenzamide?

The InChIKey is ABPWISZVWCCYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClFN3O3/c1-4-38-18-10-17-34(30(37)26-13-6-8-15-28(26)32)22-29(36)35(19-23(2)3)21-25-12-9-16-33(25)20-24-11-5-7-14-27(24)31/h5-9,11-16,23H,4,10,17-22H2,1-3H3.

What are the key properties of N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-(3-ethoxypropyl)-2-fluorobenzamide?

N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-(3-ethoxypropyl)-2-fluorobenzamide has a molecular weight of 542.10 g/mol, XLogP of 5.88, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-(3-ethoxypropyl)-2-fluorobenzamide is sourced from PubChem (CID 4037548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).