N-butan-2-yl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-nitrobenzamide

C25H26FN3O4S — CID 4672481

About N-butan-2-yl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-nitrobenzamide

N-butan-2-yl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-nitrobenzamide (PubChem CID 4672481) has the molecular formula C25H26FN3O4S and a molecular weight of 483.57 g/mol. Its IUPAC name is N-butan-2-yl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-butan-2-yl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-nitrobenzamide
• PubChem CID: 4672481
• Molecular Formula: C25H26FN3O4S
• Molecular Weight: 483.57 g/mol
• Exact Mass: 483.16
• IUPAC Name: N-butan-2-yl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-nitrobenzamide
• SMILES: CCC(C)N(CC(=O)N(Cc1ccc(F)cc1)Cc1cccs1)C(=O)c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C25H26FN3O4S/c1-3-18(2)28(25(31)20-6-4-7-22(14-20)29(32)33)17-24(30)27(16-23-8-5-13-34-23)15-19-9-11-21(26)12-10-19/h4-14,18H,3,15-17H2,1-2H3
• InChIKey: GFJYCTLLAXGWOM-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 83.76 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.57
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-butan-2-yl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-nitrobenzamide?

The IUPAC name of N-butan-2-yl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-nitrobenzamide (CID 4672481) is N-butan-2-yl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-nitrobenzamide.

What is the SMILES notation for N-butan-2-yl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-nitrobenzamide?

The canonical SMILES for N-butan-2-yl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-nitrobenzamide is CCC(C)N(CC(=O)N(Cc1ccc(F)cc1)Cc1cccs1)C(=O)c1cccc([N+](=O)[O-])c1.

What is the InChIKey of N-butan-2-yl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-nitrobenzamide?

The InChIKey is GFJYCTLLAXGWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O4S/c1-3-18(2)28(25(31)20-6-4-7-22(14-20)29(32)33)17-24(30)27(16-23-8-5-13-34-23)15-19-9-11-21(26)12-10-19/h4-14,18H,3,15-17H2,1-2H3.

What are the key properties of N-butan-2-yl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-nitrobenzamide?

N-butan-2-yl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-nitrobenzamide has a molecular weight of 483.57 g/mol, XLogP of 5.27, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-nitrobenzamide is sourced from PubChem (CID 4672481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).