N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]-2-[2-morpholin-4-ylethyl-[(4-nitrophenyl)carbamoyl]amino]acetamide

C28H32FN5O6 — CID 5244602

About N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]-2-[2-morpholin-4-ylethyl-[(4-nitrophenyl)carbamoyl]amino]acetamide

N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]-2-[2-morpholin-4-ylethyl-[(4-nitrophenyl)carbamoyl]amino]acetamide (PubChem CID 5244602) has the molecular formula C28H32FN5O6 and a molecular weight of 553.59 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]-2-[2-morpholin-4-ylethyl-[(4-nitrophenyl)carbamoyl]amino]acetamide.

Molecular Properties

• Compound Name: N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]-2-[2-morpholin-4-ylethyl-[(4-nitrophenyl)carbamoyl]amino]acetamide
• PubChem CID: 5244602
• Molecular Formula: C28H32FN5O6
• Molecular Weight: 553.59 g/mol
• Exact Mass: 553.23
• IUPAC Name: N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]-2-[2-morpholin-4-ylethyl-[(4-nitrophenyl)carbamoyl]amino]acetamide
• SMILES: Cc1ccc(CN(Cc2ccc(F)cc2)C(=O)CN(CCN2CCOCC2)C(=O)Nc2ccc([N+](=O)[O-])cc2)o1
• InChI: InChI=1S/C28H32FN5O6/c1-21-2-11-26(40-21)19-33(18-22-3-5-23(29)6-4-22)27(35)20-32(13-12-31-14-16-39-17-15-31)28(36)30-24-7-9-25(10-8-24)34(37)38/h2-11H,12-20H2,1H3,(H,30,36)
• InChIKey: HSPKFMINKATGNX-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 121.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.59
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]-2-[2-morpholin-4-ylethyl-[(4-nitrophenyl)carbamoyl]amino]acetamide?

The IUPAC name of N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]-2-[2-morpholin-4-ylethyl-[(4-nitrophenyl)carbamoyl]amino]acetamide (CID 5244602) is N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]-2-[2-morpholin-4-ylethyl-[(4-nitrophenyl)carbamoyl]amino]acetamide.

What is the SMILES notation for N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]-2-[2-morpholin-4-ylethyl-[(4-nitrophenyl)carbamoyl]amino]acetamide?

The canonical SMILES for N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]-2-[2-morpholin-4-ylethyl-[(4-nitrophenyl)carbamoyl]amino]acetamide is Cc1ccc(CN(Cc2ccc(F)cc2)C(=O)CN(CCN2CCOCC2)C(=O)Nc2ccc([N+](=O)[O-])cc2)o1.

What is the InChIKey of N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]-2-[2-morpholin-4-ylethyl-[(4-nitrophenyl)carbamoyl]amino]acetamide?

The InChIKey is HSPKFMINKATGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN5O6/c1-21-2-11-26(40-21)19-33(18-22-3-5-23(29)6-4-22)27(35)20-32(13-12-31-14-16-39-17-15-31)28(36)30-24-7-9-25(10-8-24)34(37)38/h2-11H,12-20H2,1H3,(H,30,36).

What are the key properties of N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]-2-[2-morpholin-4-ylethyl-[(4-nitrophenyl)carbamoyl]amino]acetamide?

N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]-2-[2-morpholin-4-ylethyl-[(4-nitrophenyl)carbamoyl]amino]acetamide has a molecular weight of 553.59 g/mol, XLogP of 4.03, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]-2-[2-morpholin-4-ylethyl-[(4-nitrophenyl)carbamoyl]amino]acetamide is sourced from PubChem (CID 5244602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).