phenyl 4-[5-[4-[(5S)-5-[acetyl(methyl)amino]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]pyrimidin-2-yl]piperazine-1-carboxylate

C27H27FN6O5 — CID 90761515

About phenyl 4-[5-[4-[(5S)-5-[acetyl(methyl)amino]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]pyrimidin-2-yl]piperazine-1-carboxylate

phenyl 4-[5-[4-[(5S)-5-[acetyl(methyl)amino]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 90761515) has the molecular formula C27H27FN6O5 and a molecular weight of 534.55 g/mol. Its IUPAC name is phenyl 4-[5-[4-[(5S)-5-[acetyl(methyl)amino]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: phenyl 4-[5-[4-[(5S)-5-[acetyl(methyl)amino]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]pyrimidin-2-yl]piperazine-1-carboxylate
• PubChem CID: 90761515
• Molecular Formula: C27H27FN6O5
• Molecular Weight: 534.55 g/mol
• Exact Mass: 534.20
• IUPAC Name: phenyl 4-[5-[4-[(5S)-5-[acetyl(methyl)amino]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]pyrimidin-2-yl]piperazine-1-carboxylate
• SMILES: CC(=O)N(C)[C@@H]1CN(c2ccc(-c3cnc(N4CCN(C(=O)Oc5ccccc5)CC4)nc3)c(F)c2)C(=O)O1
• InChI: InChI=1S/C27H27FN6O5/c1-18(35)31(2)24-17-34(27(37)39-24)20-8-9-22(23(28)14-20)19-15-29-25(30-16-19)32-10-12-33(13-11-32)26(36)38-21-6-4-3-5-7-21/h3-9,14-16,24H,10-13,17H2,1-2H3/t24-/m0/s1
• InChIKey: WTGYWMARAWYRJG-DEOSSOPVSA-N
• XLogP: 3.36
• TPSA: 108.41 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.55
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of phenyl 4-[5-[4-[(5S)-5-[acetyl(methyl)amino]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]pyrimidin-2-yl]piperazine-1-carboxylate (CID 90761515) is phenyl 4-[5-[4-[(5S)-5-[acetyl(methyl)amino]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]pyrimidin-2-yl]piperazine-1-carboxylate.

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

The canonical SMILES for phenyl 4-[5-[4-[(5S)-5-[acetyl(methyl)amino]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]pyrimidin-2-yl]piperazine-1-carboxylate is CC(=O)N(C)[C@@H]1CN(c2ccc(-c3cnc(N4CCN(C(=O)Oc5ccccc5)CC4)nc3)c(F)c2)C(=O)O1.

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

The InChIKey is WTGYWMARAWYRJG-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H27FN6O5/c1-18(35)31(2)24-17-34(27(37)39-24)20-8-9-22(23(28)14-20)19-15-29-25(30-16-19)32-10-12-33(13-11-32)26(36)38-21-6-4-3-5-7-21/h3-9,14-16,24H,10-13,17H2,1-2H3/t24-/m0/s1.

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

phenyl 4-[5-[4-[(5S)-5-[acetyl(methyl)amino]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 534.55 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl 4-[5-[4-[(5S)-5-[acetyl(methyl)amino]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 90761515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).