N-[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-(oxolan-2-ylmethyl)benzamide

C28H30FN3O6 — CID 5155730

About N-[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-(oxolan-2-ylmethyl)benzamide

N-[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 5155730) has the molecular formula C28H30FN3O6 and a molecular weight of 523.56 g/mol. Its IUPAC name is N-[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-(oxolan-2-ylmethyl)benzamide
• PubChem CID: 5155730
• Molecular Formula: C28H30FN3O6
• Molecular Weight: 523.56 g/mol
• Exact Mass: 523.21
• IUPAC Name: N-[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-(oxolan-2-ylmethyl)benzamide
• SMILES: Cc1ccc(CN(Cc2ccc(F)cc2)C(=O)CN(CC2CCCO2)C(=O)c2ccc(C)c([N+](=O)[O-])c2)o1
• InChI: InChI=1S/C28H30FN3O6/c1-19-5-9-22(14-26(19)32(35)36)28(34)31(16-24-4-3-13-37-24)18-27(33)30(17-25-12-6-20(2)38-25)15-21-7-10-23(29)11-8-21/h5-12,14,24H,3-4,13,15-18H2,1-2H3
• InChIKey: DNAPLQKRZXXQDY-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 106.13 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.56
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-(oxolan-2-ylmethyl)benzamide?

The IUPAC name of N-[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-(oxolan-2-ylmethyl)benzamide (CID 5155730) is N-[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-(oxolan-2-ylmethyl)benzamide.

What is the SMILES notation for N-[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-(oxolan-2-ylmethyl)benzamide?

The canonical SMILES for N-[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-(oxolan-2-ylmethyl)benzamide is Cc1ccc(CN(Cc2ccc(F)cc2)C(=O)CN(CC2CCCO2)C(=O)c2ccc(C)c([N+](=O)[O-])c2)o1.

What is the InChIKey of N-[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-(oxolan-2-ylmethyl)benzamide?

The InChIKey is DNAPLQKRZXXQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O6/c1-19-5-9-22(14-26(19)32(35)36)28(34)31(16-24-4-3-13-37-24)18-27(33)30(17-25-12-6-20(2)38-25)15-21-7-10-23(29)11-8-21/h5-12,14,24H,3-4,13,15-18H2,1-2H3.

What are the key properties of N-[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-(oxolan-2-ylmethyl)benzamide?

N-[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 523.56 g/mol, XLogP of 4.79, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 5155730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).