4-bromo-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide

C26H26BrFN2O3S — CID 3601941

About 4-bromo-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide

4-bromo-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 3601941) has the molecular formula C26H26BrFN2O3S and a molecular weight of 545.47 g/mol. Its IUPAC name is 4-bromo-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-bromo-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide
• PubChem CID: 3601941
• Molecular Formula: C26H26BrFN2O3S
• Molecular Weight: 545.47 g/mol
• Exact Mass: 544.08
• IUPAC Name: 4-bromo-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide
• SMILES: O=C(CN(CC1CCCO1)C(=O)c1ccc(Br)cc1)N(Cc1ccc(F)cc1)Cc1cccs1
• InChI: InChI=1S/C26H26BrFN2O3S/c27-21-9-7-20(8-10-21)26(32)30(16-23-3-1-13-33-23)18-25(31)29(17-24-4-2-14-34-24)15-19-5-11-22(28)12-6-19/h2,4-12,14,23H,1,3,13,15-18H2
• InChIKey: GJZXZUPALTVFGL-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.47
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide?

The IUPAC name of 4-bromo-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide (CID 3601941) is 4-bromo-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide.

What is the SMILES notation for 4-bromo-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide?

The canonical SMILES for 4-bromo-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide is O=C(CN(CC1CCCO1)C(=O)c1ccc(Br)cc1)N(Cc1ccc(F)cc1)Cc1cccs1.

What is the InChIKey of 4-bromo-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide?

The InChIKey is GJZXZUPALTVFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrFN2O3S/c27-21-9-7-20(8-10-21)26(32)30(16-23-3-1-13-33-23)18-25(31)29(17-24-4-2-14-34-24)15-19-5-11-22(28)12-6-19/h2,4-12,14,23H,1,3,13,15-18H2.

What are the key properties of 4-bromo-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide?

4-bromo-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 545.47 g/mol, XLogP of 5.50, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 3601941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).