[4-[(2S,3S)-1-(4-fluorophenyl)-3-[(3R)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl] trifluoromethanesulfonate

C25H20F5NO5S — CID 176842632

About [4-[(2S,3S)-1-(4-fluorophenyl)-3-[(3R)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl] trifluoromethanesulfonate

[4-[(2S,3S)-1-(4-fluorophenyl)-3-[(3R)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl] trifluoromethanesulfonate (PubChem CID 176842632) has the molecular formula C25H20F5NO5S and a molecular weight of 541.49 g/mol. Its IUPAC name is [4-[(2S,3S)-1-(4-fluorophenyl)-3-[(3R)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [4-[(2S,3S)-1-(4-fluorophenyl)-3-[(3R)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl] trifluoromethanesulfonate
• PubChem CID: 176842632
• Molecular Formula: C25H20F5NO5S
• Molecular Weight: 541.49 g/mol
• Exact Mass: 541.10
• IUPAC Name: [4-[(2S,3S)-1-(4-fluorophenyl)-3-[(3R)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl] trifluoromethanesulfonate
• SMILES: O=C1[C@@H](CC[C@@H](O)c2ccc(F)cc2)[C@@H](c2ccc(OS(=O)(=O)C(F)(F)F)cc2)N1c1ccc(F)cc1
• InChI: InChI=1S/C25H20F5NO5S/c26-17-5-1-15(2-6-17)22(32)14-13-21-23(31(24(21)33)19-9-7-18(27)8-10-19)16-3-11-20(12-4-16)36-37(34,35)25(28,29)30/h1-12,21-23,32H,13-14H2/t21-,22+,23+/m0/s1
• InChIKey: SGAWEGAPBBKHNF-YTFSRNRJSA-N
• XLogP: 5.41
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.49
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(2S,3S)-1-(4-fluorophenyl)-3-[(3R)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl] trifluoromethanesulfonate?

The IUPAC name of [4-[(2S,3S)-1-(4-fluorophenyl)-3-[(3R)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl] trifluoromethanesulfonate (CID 176842632) is [4-[(2S,3S)-1-(4-fluorophenyl)-3-[(3R)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl] trifluoromethanesulfonate.

What is the SMILES notation for [4-[(2S,3S)-1-(4-fluorophenyl)-3-[(3R)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl] trifluoromethanesulfonate?

The canonical SMILES for [4-[(2S,3S)-1-(4-fluorophenyl)-3-[(3R)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl] trifluoromethanesulfonate is O=C1[C@@H](CC[C@@H](O)c2ccc(F)cc2)[C@@H](c2ccc(OS(=O)(=O)C(F)(F)F)cc2)N1c1ccc(F)cc1.

What is the InChIKey of [4-[(2S,3S)-1-(4-fluorophenyl)-3-[(3R)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl] trifluoromethanesulfonate?

The InChIKey is SGAWEGAPBBKHNF-YTFSRNRJSA-N. The full InChI is InChI=1S/C25H20F5NO5S/c26-17-5-1-15(2-6-17)22(32)14-13-21-23(31(24(21)33)19-9-7-18(27)8-10-19)16-3-11-20(12-4-16)36-37(34,35)25(28,29)30/h1-12,21-23,32H,13-14H2/t21-,22+,23+/m0/s1.

What are the key properties of [4-[(2S,3S)-1-(4-fluorophenyl)-3-[(3R)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl] trifluoromethanesulfonate?

[4-[(2S,3S)-1-(4-fluorophenyl)-3-[(3R)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl] trifluoromethanesulfonate has a molecular weight of 541.49 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S,3S)-1-(4-fluorophenyl)-3-[(3R)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 176842632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).