3-[(4S,5R)-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]benzaldehyde

C29H27F4NO4 — CID 11562778

About 3-[(4S,5R)-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]benzaldehyde

3-[(4S,5R)-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]benzaldehyde (PubChem CID 11562778) has the molecular formula C29H27F4NO4 and a molecular weight of 529.53 g/mol. Its IUPAC name is 3-[(4S,5R)-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]benzaldehyde.

Molecular Properties

• Compound Name: 3-[(4S,5R)-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]benzaldehyde
• PubChem CID: 11562778
• Molecular Formula: C29H27F4NO4
• Molecular Weight: 529.53 g/mol
• Exact Mass: 529.19
• IUPAC Name: 3-[(4S,5R)-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]benzaldehyde
• SMILES: COc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cccc(C=O)c2)[C@@H]1C
• InChI: InChI=1S/C29H27F4NO4/c1-16(2)23-12-24(26(37-4)13-25(23)30)22-9-8-21(29(31,32)33)11-20(22)14-34-17(3)27(38-28(34)36)19-7-5-6-18(10-19)15-35/h5-13,15-17,27H,14H2,1-4H3/t17-,27-/m0/s1
• InChIKey: FCHSXOASTPCKJP-SOKVYYICSA-N
• XLogP: 7.54
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.53
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(4S,5R)-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]benzaldehyde?

The IUPAC name of 3-[(4S,5R)-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]benzaldehyde (CID 11562778) is 3-[(4S,5R)-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]benzaldehyde.

What is the SMILES notation for 3-[(4S,5R)-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]benzaldehyde?

The canonical SMILES for 3-[(4S,5R)-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]benzaldehyde is COc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cccc(C=O)c2)[C@@H]1C.

What is the InChIKey of 3-[(4S,5R)-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]benzaldehyde?

The InChIKey is FCHSXOASTPCKJP-SOKVYYICSA-N. The full InChI is InChI=1S/C29H27F4NO4/c1-16(2)23-12-24(26(37-4)13-25(23)30)22-9-8-21(29(31,32)33)11-20(22)14-34-17(3)27(38-28(34)36)19-7-5-6-18(10-19)15-35/h5-13,15-17,27H,14H2,1-4H3/t17-,27-/m0/s1.

What are the key properties of 3-[(4S,5R)-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]benzaldehyde?

3-[(4S,5R)-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]benzaldehyde has a molecular weight of 529.53 g/mol, XLogP of 7.54, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4S,5R)-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]benzaldehyde is sourced from PubChem (CID 11562778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).