benzyl 4-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]pyrimidin-2-yl]piperazine-1-carboxylate

C28H29FN6O5 — CID 10143894

About benzyl 4-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]pyrimidin-2-yl]piperazine-1-carboxylate

benzyl 4-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 10143894) has the molecular formula C28H29FN6O5 and a molecular weight of 548.58 g/mol. Its IUPAC name is benzyl 4-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]pyrimidin-2-yl]piperazine-1-carboxylate
• PubChem CID: 10143894
• Molecular Formula: C28H29FN6O5
• Molecular Weight: 548.58 g/mol
• Exact Mass: 548.22
• IUPAC Name: benzyl 4-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]pyrimidin-2-yl]piperazine-1-carboxylate
• SMILES: CC(=O)NC[C@H]1CN(c2ccc(-c3cnc(N4CCN(C(=O)OCc5ccccc5)CC4)nc3)c(F)c2)C(=O)O1
• InChI: InChI=1S/C28H29FN6O5/c1-19(36)30-16-23-17-35(28(38)40-23)22-7-8-24(25(29)13-22)21-14-31-26(32-15-21)33-9-11-34(12-10-33)27(37)39-18-20-5-3-2-4-6-20/h2-8,13-15,23H,9-12,16-18H2,1H3,(H,30,36)/t23-/m0/s1
• InChIKey: WFYVLLVTZWODGB-QHCPKHFHSA-N
• XLogP: 3.20
• TPSA: 117.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.58
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]pyrimidin-2-yl]piperazine-1-carboxylate?

The IUPAC name of benzyl 4-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]pyrimidin-2-yl]piperazine-1-carboxylate (CID 10143894) is benzyl 4-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]pyrimidin-2-yl]piperazine-1-carboxylate.

What is the SMILES notation for benzyl 4-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]pyrimidin-2-yl]piperazine-1-carboxylate?

The canonical SMILES for benzyl 4-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]pyrimidin-2-yl]piperazine-1-carboxylate is CC(=O)NC[C@H]1CN(c2ccc(-c3cnc(N4CCN(C(=O)OCc5ccccc5)CC4)nc3)c(F)c2)C(=O)O1.

What is the InChIKey of benzyl 4-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]pyrimidin-2-yl]piperazine-1-carboxylate?

The InChIKey is WFYVLLVTZWODGB-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H29FN6O5/c1-19(36)30-16-23-17-35(28(38)40-23)22-7-8-24(25(29)13-22)21-14-31-26(32-15-21)33-9-11-34(12-10-33)27(37)39-18-20-5-3-2-4-6-20/h2-8,13-15,23H,9-12,16-18H2,1H3,(H,30,36)/t23-/m0/s1.

What are the key properties of benzyl 4-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]pyrimidin-2-yl]piperazine-1-carboxylate?

benzyl 4-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 548.58 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 10143894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).