N-(4-fluorophenyl)-5-[4-(3-methylbutanoylamino)phenyl]-3-[(3-methylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide

C29H30FN3O4 — CID 46021108

About N-(4-fluorophenyl)-5-[4-(3-methylbutanoylamino)phenyl]-3-[(3-methylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide

N-(4-fluorophenyl)-5-[4-(3-methylbutanoylamino)phenyl]-3-[(3-methylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide (PubChem CID 46021108) has the molecular formula C29H30FN3O4 and a molecular weight of 503.57 g/mol. Its IUPAC name is N-(4-fluorophenyl)-5-[4-(3-methylbutanoylamino)phenyl]-3-[(3-methylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide.

Molecular Properties

• Compound Name: N-(4-fluorophenyl)-5-[4-(3-methylbutanoylamino)phenyl]-3-[(3-methylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide
• PubChem CID: 46021108
• Molecular Formula: C29H30FN3O4
• Molecular Weight: 503.57 g/mol
• Exact Mass: 503.22
• IUPAC Name: N-(4-fluorophenyl)-5-[4-(3-methylbutanoylamino)phenyl]-3-[(3-methylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide
• SMILES: Cc1cccc(CN2C(=O)OC(c3ccc(NC(=O)CC(C)C)cc3)C2C(=O)Nc2ccc(F)cc2)c1
• InChI: InChI=1S/C29H30FN3O4/c1-18(2)15-25(34)31-23-11-7-21(8-12-23)27-26(28(35)32-24-13-9-22(30)10-14-24)33(29(36)37-27)17-20-6-4-5-19(3)16-20/h4-14,16,18,26-27H,15,17H2,1-3H3,(H,31,34)(H,32,35)
• InChIKey: ZBDIRZCUFWFNDF-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.57
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-(4-fluorophenyl)-5-[4-(3-methylbutanoylamino)phenyl]-3-[(3-methylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide (CID 46021108) is N-(4-fluorophenyl)-5-[4-(3-methylbutanoylamino)phenyl]-3-[(3-methylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide.

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

The canonical SMILES for N-(4-fluorophenyl)-5-[4-(3-methylbutanoylamino)phenyl]-3-[(3-methylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide is Cc1cccc(CN2C(=O)OC(c3ccc(NC(=O)CC(C)C)cc3)C2C(=O)Nc2ccc(F)cc2)c1.

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

The InChIKey is ZBDIRZCUFWFNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN3O4/c1-18(2)15-25(34)31-23-11-7-21(8-12-23)27-26(28(35)32-24-13-9-22(30)10-14-24)33(29(36)37-27)17-20-6-4-5-19(3)16-20/h4-14,16,18,26-27H,15,17H2,1-3H3,(H,31,34)(H,32,35).

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

N-(4-fluorophenyl)-5-[4-(3-methylbutanoylamino)phenyl]-3-[(3-methylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide has a molecular weight of 503.57 g/mol, XLogP of 5.82, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluorophenyl)-5-[4-(3-methylbutanoylamino)phenyl]-3-[(3-methylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide is sourced from PubChem (CID 46021108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).