3-bromo-N-butyl-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide

C26H28BrFN2O2S — CID 4032038

About 3-bromo-N-butyl-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide

3-bromo-N-butyl-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide (PubChem CID 4032038) has the molecular formula C26H28BrFN2O2S and a molecular weight of 531.49 g/mol. Its IUPAC name is 3-bromo-N-butyl-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: 3-bromo-N-butyl-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide
• PubChem CID: 4032038
• Molecular Formula: C26H28BrFN2O2S
• Molecular Weight: 531.49 g/mol
• Exact Mass: 530.10
• IUPAC Name: 3-bromo-N-butyl-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide
• SMILES: CCCCN(CC(=O)N(Cc1ccc(F)cc1)Cc1ccc(C)s1)C(=O)c1cccc(Br)c1
• InChI: InChI=1S/C26H28BrFN2O2S/c1-3-4-14-29(26(32)21-6-5-7-22(27)15-21)18-25(31)30(17-24-13-8-19(2)33-24)16-20-9-11-23(28)12-10-20/h5-13,15H,3-4,14,16-18H2,1-2H3
• InChIKey: AGSATXMOALHSOI-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 40.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.49
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-butyl-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide?

The IUPAC name of 3-bromo-N-butyl-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide (CID 4032038) is 3-bromo-N-butyl-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide.

What is the SMILES notation for 3-bromo-N-butyl-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide?

The canonical SMILES for 3-bromo-N-butyl-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide is CCCCN(CC(=O)N(Cc1ccc(F)cc1)Cc1ccc(C)s1)C(=O)c1cccc(Br)c1.

What is the InChIKey of 3-bromo-N-butyl-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide?

The InChIKey is AGSATXMOALHSOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrFN2O2S/c1-3-4-14-29(26(32)21-6-5-7-22(27)15-21)18-25(31)30(17-24-13-8-19(2)33-24)16-20-9-11-23(28)12-10-20/h5-13,15H,3-4,14,16-18H2,1-2H3.

What are the key properties of 3-bromo-N-butyl-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide?

3-bromo-N-butyl-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide has a molecular weight of 531.49 g/mol, XLogP of 6.43, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-butyl-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 4032038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).