(4S)-3-[(2S,3R)-2-azido-3-(4-chlorophenyl)-3-[(2R,4S)-2-(2,2,2-trifluoroethyl)oxan-4-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one

C25H24ClF3N4O4 — CID 118373452

About (4S)-3-[(2S,3R)-2-azido-3-(4-chlorophenyl)-3-[(2R,4S)-2-(2,2,2-trifluoroethyl)oxan-4-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one

(4S)-3-[(2S,3R)-2-azido-3-(4-chlorophenyl)-3-[(2R,4S)-2-(2,2,2-trifluoroethyl)oxan-4-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one (PubChem CID 118373452) has the molecular formula C25H24ClF3N4O4 and a molecular weight of 536.94 g/mol. Its IUPAC name is (4S)-3-[(2S,3R)-2-azido-3-(4-chlorophenyl)-3-[(2R,4S)-2-(2,2,2-trifluoroethyl)oxan-4-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S)-3-[(2S,3R)-2-azido-3-(4-chlorophenyl)-3-[(2R,4S)-2-(2,2,2-trifluoroethyl)oxan-4-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one
• PubChem CID: 118373452
• Molecular Formula: C25H24ClF3N4O4
• Molecular Weight: 536.94 g/mol
• Exact Mass: 536.14
• IUPAC Name: (4S)-3-[(2S,3R)-2-azido-3-(4-chlorophenyl)-3-[(2R,4S)-2-(2,2,2-trifluoroethyl)oxan-4-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one
• SMILES: [N-]=[N+]=N[C@H](C(=O)N1C(=O)OC[C@@H]1c1ccccc1)[C@@H](c1ccc(Cl)cc1)[C@H]1CCO[C@@H](CC(F)(F)F)C1
• InChI: InChI=1S/C25H24ClF3N4O4/c26-18-8-6-16(7-9-18)21(17-10-11-36-19(12-17)13-25(27,28)29)22(31-32-30)23(34)33-20(14-37-24(33)35)15-4-2-1-3-5-15/h1-9,17,19-22H,10-14H2/t17-,19+,20+,21-,22-/m0/s1
• InChIKey: XNPOEPSKUFVALN-SSXICUSMSA-N
• XLogP: 6.57
• TPSA: 104.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.94
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(2S,3R)-2-azido-3-(4-chlorophenyl)-3-[(2R,4S)-2-(2,2,2-trifluoroethyl)oxan-4-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one?

The IUPAC name of (4S)-3-[(2S,3R)-2-azido-3-(4-chlorophenyl)-3-[(2R,4S)-2-(2,2,2-trifluoroethyl)oxan-4-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one (CID 118373452) is (4S)-3-[(2S,3R)-2-azido-3-(4-chlorophenyl)-3-[(2R,4S)-2-(2,2,2-trifluoroethyl)oxan-4-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one.

What is the SMILES notation for (4S)-3-[(2S,3R)-2-azido-3-(4-chlorophenyl)-3-[(2R,4S)-2-(2,2,2-trifluoroethyl)oxan-4-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one?

The canonical SMILES for (4S)-3-[(2S,3R)-2-azido-3-(4-chlorophenyl)-3-[(2R,4S)-2-(2,2,2-trifluoroethyl)oxan-4-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one is [N-]=[N+]=N[C@H](C(=O)N1C(=O)OC[C@@H]1c1ccccc1)[C@@H](c1ccc(Cl)cc1)[C@H]1CCO[C@@H](CC(F)(F)F)C1.

What is the InChIKey of (4S)-3-[(2S,3R)-2-azido-3-(4-chlorophenyl)-3-[(2R,4S)-2-(2,2,2-trifluoroethyl)oxan-4-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one?

The InChIKey is XNPOEPSKUFVALN-SSXICUSMSA-N. The full InChI is InChI=1S/C25H24ClF3N4O4/c26-18-8-6-16(7-9-18)21(17-10-11-36-19(12-17)13-25(27,28)29)22(31-32-30)23(34)33-20(14-37-24(33)35)15-4-2-1-3-5-15/h1-9,17,19-22H,10-14H2/t17-,19+,20+,21-,22-/m0/s1.

What are the key properties of (4S)-3-[(2S,3R)-2-azido-3-(4-chlorophenyl)-3-[(2R,4S)-2-(2,2,2-trifluoroethyl)oxan-4-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one?

(4S)-3-[(2S,3R)-2-azido-3-(4-chlorophenyl)-3-[(2R,4S)-2-(2,2,2-trifluoroethyl)oxan-4-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one has a molecular weight of 536.94 g/mol, XLogP of 6.57, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-3-[(2S,3R)-2-azido-3-(4-chlorophenyl)-3-[(2R,4S)-2-(2,2,2-trifluoroethyl)oxan-4-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 118373452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).