N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-hexyl-N-(2-pyrrolidin-1-ylethyl)benzamide

C34H44FN3O2S — CID 4670443

About N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-hexyl-N-(2-pyrrolidin-1-ylethyl)benzamide

N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-hexyl-N-(2-pyrrolidin-1-ylethyl)benzamide (PubChem CID 4670443) has the molecular formula C34H44FN3O2S and a molecular weight of 577.81 g/mol. Its IUPAC name is N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-hexyl-N-(2-pyrrolidin-1-ylethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-hexyl-N-(2-pyrrolidin-1-ylethyl)benzamide
• PubChem CID: 4670443
• Molecular Formula: C34H44FN3O2S
• Molecular Weight: 577.81 g/mol
• Exact Mass: 577.31
• IUPAC Name: N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-hexyl-N-(2-pyrrolidin-1-ylethyl)benzamide
• SMILES: CCCCCCc1ccc(C(=O)N(CCN2CCCC2)CC(=O)N(Cc2ccc(F)cc2)Cc2sccc2C)cc1
• InChI: InChI=1S/C34H44FN3O2S/c1-3-4-5-6-9-28-10-14-30(15-11-28)34(40)37(22-21-36-19-7-8-20-36)26-33(39)38(25-32-27(2)18-23-41-32)24-29-12-16-31(35)17-13-29/h10-18,23H,3-9,19-22,24-26H2,1-2H3
• InChIKey: CTKAQPPRCGDERS-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 43.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.81
LogP ≤ 5	7.09
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-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-hexyl-N-(2-pyrrolidin-1-ylethyl)benzamide?

The IUPAC name of N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-hexyl-N-(2-pyrrolidin-1-ylethyl)benzamide (CID 4670443) is N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-hexyl-N-(2-pyrrolidin-1-ylethyl)benzamide.

What is the SMILES notation for N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-hexyl-N-(2-pyrrolidin-1-ylethyl)benzamide?

The canonical SMILES for N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-hexyl-N-(2-pyrrolidin-1-ylethyl)benzamide is CCCCCCc1ccc(C(=O)N(CCN2CCCC2)CC(=O)N(Cc2ccc(F)cc2)Cc2sccc2C)cc1.

What is the InChIKey of N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-hexyl-N-(2-pyrrolidin-1-ylethyl)benzamide?

The InChIKey is CTKAQPPRCGDERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44FN3O2S/c1-3-4-5-6-9-28-10-14-30(15-11-28)34(40)37(22-21-36-19-7-8-20-36)26-33(39)38(25-32-27(2)18-23-41-32)24-29-12-16-31(35)17-13-29/h10-18,23H,3-9,19-22,24-26H2,1-2H3.

What are the key properties of N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-hexyl-N-(2-pyrrolidin-1-ylethyl)benzamide?

N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-hexyl-N-(2-pyrrolidin-1-ylethyl)benzamide has a molecular weight of 577.81 g/mol, XLogP of 7.09, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-hexyl-N-(2-pyrrolidin-1-ylethyl)benzamide is sourced from PubChem (CID 4670443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).