N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide

C33H34FN3O2 — CID 5233887

About N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide

N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide (PubChem CID 5233887) has the molecular formula C33H34FN3O2 and a molecular weight of 523.65 g/mol. Its IUPAC name is N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide
• PubChem CID: 5233887
• Molecular Formula: C33H34FN3O2
• Molecular Weight: 523.65 g/mol
• Exact Mass: 523.26
• IUPAC Name: N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide
• SMILES: CCCN(CC(=O)N(Cc1ccccc1)Cc1cccn1Cc1ccc(F)cc1)C(=O)C=Cc1ccccc1
• InChI: InChI=1S/C33H34FN3O2/c1-2-21-36(32(38)20-17-27-10-5-3-6-11-27)26-33(39)37(24-28-12-7-4-8-13-28)25-31-14-9-22-35(31)23-29-15-18-30(34)19-16-29/h3-20,22H,2,21,23-26H2,1H3
• InChIKey: HSQPWMJXWJBMTN-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 45.55 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.65
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', '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-phenyl-N-propylprop-2-enamide?

The IUPAC name of N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide (CID 5233887) is N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide.

What is the SMILES notation for N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide?

The canonical SMILES for N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide is CCCN(CC(=O)N(Cc1ccccc1)Cc1cccn1Cc1ccc(F)cc1)C(=O)C=Cc1ccccc1.

What is the InChIKey of N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide?

The InChIKey is HSQPWMJXWJBMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN3O2/c1-2-21-36(32(38)20-17-27-10-5-3-6-11-27)26-33(39)37(24-28-12-7-4-8-13-28)25-31-14-9-22-35(31)23-29-15-18-30(34)19-16-29/h3-20,22H,2,21,23-26H2,1H3.

What are the key properties of N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide?

N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide has a molecular weight of 523.65 g/mol, XLogP of 6.16, 12 rotatable bonds, 0 hydrogen bond donors, and 3 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-phenyl-N-propylprop-2-enamide is sourced from PubChem (CID 5233887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).