4-ethyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide

C29H34FN3O2S — CID 4283328

About 4-ethyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide

4-ethyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide (PubChem CID 4283328) has the molecular formula C29H34FN3O2S and a molecular weight of 507.68 g/mol. Its IUPAC name is 4-ethyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide.

Molecular Properties

• Compound Name: 4-ethyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
• PubChem CID: 4283328
• Molecular Formula: C29H34FN3O2S
• Molecular Weight: 507.68 g/mol
• Exact Mass: 507.24
• IUPAC Name: 4-ethyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
• SMILES: CCc1ccc(C(=O)N(CCN2CCCC2)CC(=O)N(Cc2ccc(F)cc2)Cc2cccs2)cc1
• InChI: InChI=1S/C29H34FN3O2S/c1-2-23-7-11-25(12-8-23)29(35)32(18-17-31-15-3-4-16-31)22-28(34)33(21-27-6-5-19-36-27)20-24-9-13-26(30)14-10-24/h5-14,19H,2-4,15-18,20-22H2,1H3
• InChIKey: BCMOZXAAUJSXHY-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 43.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.68
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide?

The IUPAC name of 4-ethyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide (CID 4283328) is 4-ethyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide.

What is the SMILES notation for 4-ethyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide?

The canonical SMILES for 4-ethyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide is CCc1ccc(C(=O)N(CCN2CCCC2)CC(=O)N(Cc2ccc(F)cc2)Cc2cccs2)cc1.

What is the InChIKey of 4-ethyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide?

The InChIKey is BCMOZXAAUJSXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN3O2S/c1-2-23-7-11-25(12-8-23)29(35)32(18-17-31-15-3-4-16-31)22-28(34)33(21-27-6-5-19-36-27)20-24-9-13-26(30)14-10-24/h5-14,19H,2-4,15-18,20-22H2,1H3.

What are the key properties of 4-ethyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide?

4-ethyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide has a molecular weight of 507.68 g/mol, XLogP of 5.22, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide is sourced from PubChem (CID 4283328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).