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

C27H27F4N5O5 — CID 46886571

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

N-[[(5S)-3-[3-fluoro-4-[4-[3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 46886571) has the molecular formula C27H27F4N5O5 and a molecular weight of 577.54 g/mol. Its IUPAC name is N-[[(5S)-3-[3-fluoro-4-[4-[3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[(5S)-3-[3-fluoro-4-[4-[3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
• PubChem CID: 46886571
• Molecular Formula: C27H27F4N5O5
• Molecular Weight: 577.54 g/mol
• Exact Mass: 577.19
• IUPAC Name: N-[[(5S)-3-[3-fluoro-4-[4-[3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
• SMILES: CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)C4CC(c5cccc(C(F)(F)F)c5)=NO4)CC3)c(F)c2)C(=O)O1
• InChI: InChI=1S/C27H27F4N5O5/c1-16(37)32-14-20-15-36(26(39)40-20)19-5-6-23(21(28)12-19)34-7-9-35(10-8-34)25(38)24-13-22(33-41-24)17-3-2-4-18(11-17)27(29,30)31/h2-6,11-12,20,24H,7-10,13-15H2,1H3,(H,32,37)/t20-,24?/m0/s1
• InChIKey: JQDBTDKOUYADKN-QHELBMECSA-N
• XLogP: 3.15
• TPSA: 103.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.54
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The IUPAC name of N-[[(5S)-3-[3-fluoro-4-[4-[3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 46886571) is N-[[(5S)-3-[3-fluoro-4-[4-[3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]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-[3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The canonical SMILES for N-[[(5S)-3-[3-fluoro-4-[4-[3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)C4CC(c5cccc(C(F)(F)F)c5)=NO4)CC3)c(F)c2)C(=O)O1.

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

The InChIKey is JQDBTDKOUYADKN-QHELBMECSA-N. The full InChI is InChI=1S/C27H27F4N5O5/c1-16(37)32-14-20-15-36(26(39)40-20)19-5-6-23(21(28)12-19)34-7-9-35(10-8-34)25(38)24-13-22(33-41-24)17-3-2-4-18(11-17)27(29,30)31/h2-6,11-12,20,24H,7-10,13-15H2,1H3,(H,32,37)/t20-,24?/m0/s1.

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

N-[[(5S)-3-[3-fluoro-4-[4-[3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 577.54 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(5S)-3-[3-fluoro-4-[4-[3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 46886571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).