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

C25H20F5NO5S — CID 11398616

IUPAC[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl] trifluoromethanesulfonate
SMILESO=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(OS(=O)(=O)C(F)(F)F)cc2)N1c1ccc(F)cc1
InChIInChI=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-/m1/s1
InChIKeySGAWEGAPBBKHNF-XPWALMASSA-N
MW541.49 g/mol
LogP5.41
Rot. Bonds8

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

[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl] trifluoromethanesulfonate (PubChem CID 11398616) has the molecular formula C25H20F5NO5S and a molecular weight of 541.49 g/mol. Its IUPAC name is [4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl] trifluoromethanesulfonate
PubChem CID11398616
Molecular FormulaC25H20F5NO5S
Molecular Weight541.49 g/mol
Exact Mass541.10
IUPAC Name[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl] trifluoromethanesulfonate
SMILESO=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(OS(=O)(=O)C(F)(F)F)cc2)N1c1ccc(F)cc1
InChIInChI=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-/m1/s1
InChIKeySGAWEGAPBBKHNF-XPWALMASSA-N
XLogP5.41
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.49
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl] trifluoromethanesulfonate (CID 11398616) is [4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-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,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl] trifluoromethanesulfonate?
The InChIKey is SGAWEGAPBBKHNF-XPWALMASSA-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-/m1/s1.
What are the key properties of [4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl] trifluoromethanesulfonate?
[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-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,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 11398616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).