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

C31H39ClFN3O3 — CID 3996052

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

N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3-chloro-N-(3-ethoxypropyl)-2,2-dimethylpropanamide (PubChem CID 3996052) has the molecular formula C31H39ClFN3O3 and a molecular weight of 556.12 g/mol. Its IUPAC name is N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3-chloro-N-(3-ethoxypropyl)-2,2-dimethylpropanamide.

Molecular Properties

• Compound Name: N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3-chloro-N-(3-ethoxypropyl)-2,2-dimethylpropanamide
• PubChem CID: 3996052
• Molecular Formula: C31H39ClFN3O3
• Molecular Weight: 556.12 g/mol
• Exact Mass: 555.27
• IUPAC Name: N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3-chloro-N-(3-ethoxypropyl)-2,2-dimethylpropanamide
• SMILES: CCOCCCN(CC(=O)N(Cc1ccccc1)Cc1cccn1Cc1ccc(F)cc1)C(=O)C(C)(C)CCl
• InChI: InChI=1S/C31H39ClFN3O3/c1-4-39-19-9-18-35(30(38)31(2,3)24-32)23-29(37)36(21-25-10-6-5-7-11-25)22-28-12-8-17-34(28)20-26-13-15-27(33)16-14-26/h5-8,10-17H,4,9,18-24H2,1-3H3
• InChIKey: RHFCTIXYUGKVDE-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 54.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.12
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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]-3-chloro-N-(3-ethoxypropyl)-2,2-dimethylpropanamide?

The IUPAC name of N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3-chloro-N-(3-ethoxypropyl)-2,2-dimethylpropanamide (CID 3996052) is N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3-chloro-N-(3-ethoxypropyl)-2,2-dimethylpropanamide.

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

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

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

The InChIKey is RHFCTIXYUGKVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39ClFN3O3/c1-4-39-19-9-18-35(30(38)31(2,3)24-32)23-29(37)36(21-25-10-6-5-7-11-25)22-28-12-8-17-34(28)20-26-13-15-27(33)16-14-26/h5-8,10-17H,4,9,18-24H2,1-3H3.

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

N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3-chloro-N-(3-ethoxypropyl)-2,2-dimethylpropanamide has a molecular weight of 556.12 g/mol, XLogP of 5.72, 15 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]-3-chloro-N-(3-ethoxypropyl)-2,2-dimethylpropanamide is sourced from PubChem (CID 3996052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).