3-benzyl-5-[4-(butanoylamino)phenyl]-N-(3-fluorophenyl)-2-oxo-1,3-oxazolidine-4-carboxamide

C27H26FN3O4 — CID 42840746

About 3-benzyl-5-[4-(butanoylamino)phenyl]-N-(3-fluorophenyl)-2-oxo-1,3-oxazolidine-4-carboxamide

3-benzyl-5-[4-(butanoylamino)phenyl]-N-(3-fluorophenyl)-2-oxo-1,3-oxazolidine-4-carboxamide (PubChem CID 42840746) has the molecular formula C27H26FN3O4 and a molecular weight of 475.52 g/mol. Its IUPAC name is 3-benzyl-5-[4-(butanoylamino)phenyl]-N-(3-fluorophenyl)-2-oxo-1,3-oxazolidine-4-carboxamide.

Molecular Properties

• Compound Name: 3-benzyl-5-[4-(butanoylamino)phenyl]-N-(3-fluorophenyl)-2-oxo-1,3-oxazolidine-4-carboxamide
• PubChem CID: 42840746
• Molecular Formula: C27H26FN3O4
• Molecular Weight: 475.52 g/mol
• Exact Mass: 475.19
• IUPAC Name: 3-benzyl-5-[4-(butanoylamino)phenyl]-N-(3-fluorophenyl)-2-oxo-1,3-oxazolidine-4-carboxamide
• SMILES: CCCC(=O)Nc1ccc(C2OC(=O)N(Cc3ccccc3)C2C(=O)Nc2cccc(F)c2)cc1
• InChI: InChI=1S/C27H26FN3O4/c1-2-7-23(32)29-21-14-12-19(13-15-21)25-24(26(33)30-22-11-6-10-20(28)16-22)31(27(34)35-25)17-18-8-4-3-5-9-18/h3-6,8-16,24-25H,2,7,17H2,1H3,(H,29,32)(H,30,33)
• InChIKey: KBISLYFNEDFVCV-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.52
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-[4-(butanoylamino)phenyl]-N-(3-fluorophenyl)-2-oxo-1,3-oxazolidine-4-carboxamide?

The IUPAC name of 3-benzyl-5-[4-(butanoylamino)phenyl]-N-(3-fluorophenyl)-2-oxo-1,3-oxazolidine-4-carboxamide (CID 42840746) is 3-benzyl-5-[4-(butanoylamino)phenyl]-N-(3-fluorophenyl)-2-oxo-1,3-oxazolidine-4-carboxamide.

What is the SMILES notation for 3-benzyl-5-[4-(butanoylamino)phenyl]-N-(3-fluorophenyl)-2-oxo-1,3-oxazolidine-4-carboxamide?

The canonical SMILES for 3-benzyl-5-[4-(butanoylamino)phenyl]-N-(3-fluorophenyl)-2-oxo-1,3-oxazolidine-4-carboxamide is CCCC(=O)Nc1ccc(C2OC(=O)N(Cc3ccccc3)C2C(=O)Nc2cccc(F)c2)cc1.

What is the InChIKey of 3-benzyl-5-[4-(butanoylamino)phenyl]-N-(3-fluorophenyl)-2-oxo-1,3-oxazolidine-4-carboxamide?

The InChIKey is KBISLYFNEDFVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O4/c1-2-7-23(32)29-21-14-12-19(13-15-21)25-24(26(33)30-22-11-6-10-20(28)16-22)31(27(34)35-25)17-18-8-4-3-5-9-18/h3-6,8-16,24-25H,2,7,17H2,1H3,(H,29,32)(H,30,33).

What are the key properties of 3-benzyl-5-[4-(butanoylamino)phenyl]-N-(3-fluorophenyl)-2-oxo-1,3-oxazolidine-4-carboxamide?

3-benzyl-5-[4-(butanoylamino)phenyl]-N-(3-fluorophenyl)-2-oxo-1,3-oxazolidine-4-carboxamide has a molecular weight of 475.52 g/mol, XLogP of 5.27, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-5-[4-(butanoylamino)phenyl]-N-(3-fluorophenyl)-2-oxo-1,3-oxazolidine-4-carboxamide is sourced from PubChem (CID 42840746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).