N-[[(5S)-3-(3-fluoro-4-piperidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-[4-(2-methylpropyl)phenyl]-4-oxobutanamide

C29H36FN3O4 — CID 6482336

About N-[[(5S)-3-(3-fluoro-4-piperidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-[4-(2-methylpropyl)phenyl]-4-oxobutanamide

N-[[(5S)-3-(3-fluoro-4-piperidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-[4-(2-methylpropyl)phenyl]-4-oxobutanamide (PubChem CID 6482336) has the molecular formula C29H36FN3O4 and a molecular weight of 509.62 g/mol. Its IUPAC name is N-[[(5S)-3-(3-fluoro-4-piperidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-[4-(2-methylpropyl)phenyl]-4-oxobutanamide.

Molecular Properties

• Compound Name: N-[[(5S)-3-(3-fluoro-4-piperidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-[4-(2-methylpropyl)phenyl]-4-oxobutanamide
• PubChem CID: 6482336
• Molecular Formula: C29H36FN3O4
• Molecular Weight: 509.62 g/mol
• Exact Mass: 509.27
• IUPAC Name: N-[[(5S)-3-(3-fluoro-4-piperidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-[4-(2-methylpropyl)phenyl]-4-oxobutanamide
• SMILES: CC(C)Cc1ccc(C(=O)CCC(=O)NC[C@H]2CN(c3ccc(N4CCCCC4)c(F)c3)C(=O)O2)cc1
• InChI: InChI=1S/C29H36FN3O4/c1-20(2)16-21-6-8-22(9-7-21)27(34)12-13-28(35)31-18-24-19-33(29(36)37-24)23-10-11-26(25(30)17-23)32-14-4-3-5-15-32/h6-11,17,20,24H,3-5,12-16,18-19H2,1-2H3,(H,31,35)/t24-/m0/s1
• InChIKey: OVQLIEKMUDWXNW-DEOSSOPVSA-N
• XLogP: 5.12
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.62
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-(3-fluoro-4-piperidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-[4-(2-methylpropyl)phenyl]-4-oxobutanamide?

The IUPAC name of N-[[(5S)-3-(3-fluoro-4-piperidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-[4-(2-methylpropyl)phenyl]-4-oxobutanamide (CID 6482336) is N-[[(5S)-3-(3-fluoro-4-piperidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-[4-(2-methylpropyl)phenyl]-4-oxobutanamide.

What is the SMILES notation for N-[[(5S)-3-(3-fluoro-4-piperidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-[4-(2-methylpropyl)phenyl]-4-oxobutanamide?

The canonical SMILES for N-[[(5S)-3-(3-fluoro-4-piperidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-[4-(2-methylpropyl)phenyl]-4-oxobutanamide is CC(C)Cc1ccc(C(=O)CCC(=O)NC[C@H]2CN(c3ccc(N4CCCCC4)c(F)c3)C(=O)O2)cc1.

What is the InChIKey of N-[[(5S)-3-(3-fluoro-4-piperidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-[4-(2-methylpropyl)phenyl]-4-oxobutanamide?

The InChIKey is OVQLIEKMUDWXNW-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H36FN3O4/c1-20(2)16-21-6-8-22(9-7-21)27(34)12-13-28(35)31-18-24-19-33(29(36)37-24)23-10-11-26(25(30)17-23)32-14-4-3-5-15-32/h6-11,17,20,24H,3-5,12-16,18-19H2,1-2H3,(H,31,35)/t24-/m0/s1.

What are the key properties of N-[[(5S)-3-(3-fluoro-4-piperidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-[4-(2-methylpropyl)phenyl]-4-oxobutanamide?

N-[[(5S)-3-(3-fluoro-4-piperidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-[4-(2-methylpropyl)phenyl]-4-oxobutanamide has a molecular weight of 509.62 g/mol, XLogP of 5.12, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(5S)-3-(3-fluoro-4-piperidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-[4-(2-methylpropyl)phenyl]-4-oxobutanamide is sourced from PubChem (CID 6482336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).