N-[[(5S)-3-[3-fluoro-4-[4-[[(1S)-2-oxocyclohexyl]methyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

C23H31FN4O4 — CID 140508575

About N-[[(5S)-3-[3-fluoro-4-[4-[[(1S)-2-oxocyclohexyl]methyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

N-[[(5S)-3-[3-fluoro-4-[4-[[(1S)-2-oxocyclohexyl]methyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 140508575) has the molecular formula C23H31FN4O4 and a molecular weight of 446.52 g/mol. Its IUPAC name is N-[[(5S)-3-[3-fluoro-4-[4-[[(1S)-2-oxocyclohexyl]methyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[(5S)-3-[3-fluoro-4-[4-[[(1S)-2-oxocyclohexyl]methyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
• PubChem CID: 140508575
• Molecular Formula: C23H31FN4O4
• Molecular Weight: 446.52 g/mol
• Exact Mass: 446.23
• IUPAC Name: N-[[(5S)-3-[3-fluoro-4-[4-[[(1S)-2-oxocyclohexyl]methyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
• SMILES: CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C[C@@H]4CCCCC4=O)CC3)c(F)c2)C(=O)O1
• InChI: InChI=1S/C23H31FN4O4/c1-16(29)25-13-19-15-28(23(31)32-19)18-6-7-21(20(24)12-18)27-10-8-26(9-11-27)14-17-4-2-3-5-22(17)30/h6-7,12,17,19H,2-5,8-11,13-15H2,1H3,(H,25,29)/t17-,19-/m0/s1
• InChIKey: JDASGTAQQWQQHH-HKUYNNGSSA-N
• XLogP: 2.17
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.52
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[4-[[(1S)-2-oxocyclohexyl]methyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The IUPAC name of N-[[(5S)-3-[3-fluoro-4-[4-[[(1S)-2-oxocyclohexyl]methyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 140508575) is N-[[(5S)-3-[3-fluoro-4-[4-[[(1S)-2-oxocyclohexyl]methyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

What is the SMILES notation for N-[[(5S)-3-[3-fluoro-4-[4-[[(1S)-2-oxocyclohexyl]methyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The canonical SMILES for N-[[(5S)-3-[3-fluoro-4-[4-[[(1S)-2-oxocyclohexyl]methyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C[C@@H]4CCCCC4=O)CC3)c(F)c2)C(=O)O1.

What is the InChIKey of N-[[(5S)-3-[3-fluoro-4-[4-[[(1S)-2-oxocyclohexyl]methyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The InChIKey is JDASGTAQQWQQHH-HKUYNNGSSA-N. The full InChI is InChI=1S/C23H31FN4O4/c1-16(29)25-13-19-15-28(23(31)32-19)18-6-7-21(20(24)12-18)27-10-8-26(9-11-27)14-17-4-2-3-5-22(17)30/h6-7,12,17,19H,2-5,8-11,13-15H2,1H3,(H,25,29)/t17-,19-/m0/s1.

What are the key properties of N-[[(5S)-3-[3-fluoro-4-[4-[[(1S)-2-oxocyclohexyl]methyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

N-[[(5S)-3-[3-fluoro-4-[4-[[(1S)-2-oxocyclohexyl]methyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 446.52 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(5S)-3-[3-fluoro-4-[4-[[(1S)-2-oxocyclohexyl]methyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 140508575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).