N-[(4-fluorophenyl)methyl]-2-[(2-methylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide

C27H32FN3O2S — CID 3944333

About N-[(4-fluorophenyl)methyl]-2-[(2-methylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide

N-[(4-fluorophenyl)methyl]-2-[(2-methylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide (PubChem CID 3944333) has the molecular formula C27H32FN3O2S and a molecular weight of 481.64 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-[(2-methylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: N-[(4-fluorophenyl)methyl]-2-[(2-methylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
• PubChem CID: 3944333
• Molecular Formula: C27H32FN3O2S
• Molecular Weight: 481.64 g/mol
• Exact Mass: 481.22
• IUPAC Name: N-[(4-fluorophenyl)methyl]-2-[(2-methylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
• SMILES: Cc1ccc(CN(Cc2ccc(F)cc2)C(=O)CN(CC(C)C)C(=O)Nc2ccccc2C)s1
• InChI: InChI=1S/C27H32FN3O2S/c1-19(2)15-31(27(33)29-25-8-6-5-7-20(25)3)18-26(32)30(17-24-14-9-21(4)34-24)16-22-10-12-23(28)13-11-22/h5-14,19H,15-18H2,1-4H3,(H,29,33)
• InChIKey: XNJDKJFIBXJWRT-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.64
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-[(2-methylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?

The IUPAC name of N-[(4-fluorophenyl)methyl]-2-[(2-methylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide (CID 3944333) is N-[(4-fluorophenyl)methyl]-2-[(2-methylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide.

What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-[(2-methylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?

The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-[(2-methylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide is Cc1ccc(CN(Cc2ccc(F)cc2)C(=O)CN(CC(C)C)C(=O)Nc2ccccc2C)s1.

What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-[(2-methylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?

The InChIKey is XNJDKJFIBXJWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN3O2S/c1-19(2)15-31(27(33)29-25-8-6-5-7-20(25)3)18-26(32)30(17-24-14-9-21(4)34-24)16-22-10-12-23(28)13-11-22/h5-14,19H,15-18H2,1-4H3,(H,29,33).

What are the key properties of N-[(4-fluorophenyl)methyl]-2-[(2-methylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?

N-[(4-fluorophenyl)methyl]-2-[(2-methylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 481.64 g/mol, XLogP of 6.22, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-fluorophenyl)methyl]-2-[(2-methylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 3944333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).