N-[[(5S)-3-[4-[4-[(E)-4-(4-bromophenyl)-4-oxobut-2-enoyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

C26H26BrFN4O5 — CID 10153091

About N-[[(5S)-3-[4-[4-[(E)-4-(4-bromophenyl)-4-oxobut-2-enoyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

N-[[(5S)-3-[4-[4-[(E)-4-(4-bromophenyl)-4-oxobut-2-enoyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 10153091) has the molecular formula C26H26BrFN4O5 and a molecular weight of 573.42 g/mol. Its IUPAC name is N-[[(5S)-3-[4-[4-[(E)-4-(4-bromophenyl)-4-oxobut-2-enoyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[(5S)-3-[4-[4-[(E)-4-(4-bromophenyl)-4-oxobut-2-enoyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
• PubChem CID: 10153091
• Molecular Formula: C26H26BrFN4O5
• Molecular Weight: 573.42 g/mol
• Exact Mass: 572.11
• IUPAC Name: N-[[(5S)-3-[4-[4-[(E)-4-(4-bromophenyl)-4-oxobut-2-enoyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
• SMILES: CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/C(=O)c4ccc(Br)cc4)CC3)c(F)c2)C(=O)O1
• InChI: InChI=1S/C26H26BrFN4O5/c1-17(33)29-15-21-16-32(26(36)37-21)20-6-7-23(22(28)14-20)30-10-12-31(13-11-30)25(35)9-8-24(34)18-2-4-19(27)5-3-18/h2-9,14,21H,10-13,15-16H2,1H3,(H,29,33)/b9-8+/t21-/m0/s1
• InChIKey: RLOCJPDVZFUJCE-SHBDEGQCSA-N
• XLogP: 3.14
• TPSA: 99.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.42
LogP ≤ 5	3.14
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[4-[4-[(E)-4-(4-bromophenyl)-4-oxobut-2-enoyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The IUPAC name of N-[[(5S)-3-[4-[4-[(E)-4-(4-bromophenyl)-4-oxobut-2-enoyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 10153091) is N-[[(5S)-3-[4-[4-[(E)-4-(4-bromophenyl)-4-oxobut-2-enoyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

What is the SMILES notation for N-[[(5S)-3-[4-[4-[(E)-4-(4-bromophenyl)-4-oxobut-2-enoyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The canonical SMILES for N-[[(5S)-3-[4-[4-[(E)-4-(4-bromophenyl)-4-oxobut-2-enoyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/C(=O)c4ccc(Br)cc4)CC3)c(F)c2)C(=O)O1.

What is the InChIKey of N-[[(5S)-3-[4-[4-[(E)-4-(4-bromophenyl)-4-oxobut-2-enoyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The InChIKey is RLOCJPDVZFUJCE-SHBDEGQCSA-N. The full InChI is InChI=1S/C26H26BrFN4O5/c1-17(33)29-15-21-16-32(26(36)37-21)20-6-7-23(22(28)14-20)30-10-12-31(13-11-30)25(35)9-8-24(34)18-2-4-19(27)5-3-18/h2-9,14,21H,10-13,15-16H2,1H3,(H,29,33)/b9-8+/t21-/m0/s1.

What are the key properties of N-[[(5S)-3-[4-[4-[(E)-4-(4-bromophenyl)-4-oxobut-2-enoyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

N-[[(5S)-3-[4-[4-[(E)-4-(4-bromophenyl)-4-oxobut-2-enoyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 573.42 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(5S)-3-[4-[4-[(E)-4-(4-bromophenyl)-4-oxobut-2-enoyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 10153091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).