[(1S)-1-(4-fluorophenyl)-3-[(3R,4S)-1-(4-fluorophenyl)-2-oxo-4-[4-(trifluoromethylsulfonyloxy)phenyl]azetidin-3-yl]propyl] acetate

C27H22F5NO6S — CID 58895823

IUPAC[(1S)-1-(4-fluorophenyl)-3-[(3R,4S)-1-(4-fluorophenyl)-2-oxo-4-[4-(trifluoromethylsulfonyloxy)phenyl]azetidin-3-yl]propyl] acetate
SMILESCC(=O)O[C@@H](CC[C@H]1C(=O)N(c2ccc(F)cc2)[C@@H]1c1ccc(OS(=O)(=O)C(F)(F)F)cc1)c1ccc(F)cc1
InChIInChI=1S/C27H22F5NO6S/c1-16(34)38-24(17-2-6-19(28)7-3-17)15-14-23-25(33(26(23)35)21-10-8-20(29)9-11-21)18-4-12-22(13-5-18)39-40(36,37)27(30,31)32/h2-13,23-25H,14-15H2,1H3/t23-,24+,25-/m1/s1
InChIKeyLERZDQXZEJZOBW-DSNGMDLFSA-N
MW583.53 g/mol
LogP5.98
Rot. Bonds9

About [(1S)-1-(4-fluorophenyl)-3-[(3R,4S)-1-(4-fluorophenyl)-2-oxo-4-[4-(trifluoromethylsulfonyloxy)phenyl]azetidin-3-yl]propyl] acetate

[(1S)-1-(4-fluorophenyl)-3-[(3R,4S)-1-(4-fluorophenyl)-2-oxo-4-[4-(trifluoromethylsulfonyloxy)phenyl]azetidin-3-yl]propyl] acetate (PubChem CID 58895823) has the molecular formula C27H22F5NO6S and a molecular weight of 583.53 g/mol. Its IUPAC name is [(1S)-1-(4-fluorophenyl)-3-[(3R,4S)-1-(4-fluorophenyl)-2-oxo-4-[4-(trifluoromethylsulfonyloxy)phenyl]azetidin-3-yl]propyl] acetate.

Molecular Properties

Compound Name[(1S)-1-(4-fluorophenyl)-3-[(3R,4S)-1-(4-fluorophenyl)-2-oxo-4-[4-(trifluoromethylsulfonyloxy)phenyl]azetidin-3-yl]propyl] acetate
PubChem CID58895823
Molecular FormulaC27H22F5NO6S
Molecular Weight583.53 g/mol
Exact Mass583.11
IUPAC Name[(1S)-1-(4-fluorophenyl)-3-[(3R,4S)-1-(4-fluorophenyl)-2-oxo-4-[4-(trifluoromethylsulfonyloxy)phenyl]azetidin-3-yl]propyl] acetate
SMILESCC(=O)O[C@@H](CC[C@H]1C(=O)N(c2ccc(F)cc2)[C@@H]1c1ccc(OS(=O)(=O)C(F)(F)F)cc1)c1ccc(F)cc1
InChIInChI=1S/C27H22F5NO6S/c1-16(34)38-24(17-2-6-19(28)7-3-17)15-14-23-25(33(26(23)35)21-10-8-20(29)9-11-21)18-4-12-22(13-5-18)39-40(36,37)27(30,31)32/h2-13,23-25H,14-15H2,1H3/t23-,24+,25-/m1/s1
InChIKeyLERZDQXZEJZOBW-DSNGMDLFSA-N
XLogP5.98
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.53
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S)-1-(4-fluorophenyl)-3-[(3R,4S)-1-(4-fluorophenyl)-2-oxo-4-[4-(trifluoromethylsulfonyloxy)phenyl]azetidin-3-yl]propyl] acetate with MolForge

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Related Compounds

Ezetimibe
CID 150311
1-(4-Fluorophenyl)-3-(3-(4-fluorophenyl)-3-hydroxypropyl)-4-(4-hydroxyphenyl)azetidin-2-one
CID 4979942
(3S,4R)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one
CID 44450418
trans-1-(4-Fluorophenyl)-3-(3-(4-fluorophenyl)-3-hydroxypropyl)-4-(4-hydroxyphenyl)azetidin-2-one
CID 6710700
[4-[(2S,3R)-3-[(3R)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenyl] acetate
CID 10505317
Ezetimibe Diacetate
CID 10529194
(3R,4S)-1-(4-Fluorophenyl)-3-((3R)-3-(4-fluorophenyl)-3-hydroxypropyl)-4-(4-hydroxyphenyl)-2-azetidinone
CID 10573550
(3R,4S)-3-[(3S)-3-(4-Fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)-1-phenylazetidin-2-one
CID 58827445
(3S,4R)-3-fluoro-4-(4-methoxyphenyl)-1-phenyl-3-(3-phenylpropyl)azetidin-2-one
CID 10644055
(3R,4S)-1-(4-fluorophenyl)-4-(4-methoxyphenyl)-3-(3-phenylpropyl)azetidin-2-one
CID 10668069
(3R,4S)-4-(4-methoxyphenyl)-3-(3-phenylpropyl)-1-[4-(trifluoromethoxy)phenyl]azetidin-2-one
CID 10671451
(3R,4S)-1-(3,5-difluorophenyl)-4-(4-methoxyphenyl)-3-(3-phenylpropyl)azetidin-2-one
CID 10692769

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-fluorophenyl)-3-[(3R,4S)-1-(4-fluorophenyl)-2-oxo-4-[4-(trifluoromethylsulfonyloxy)phenyl]azetidin-3-yl]propyl] acetate?
The IUPAC name of [(1S)-1-(4-fluorophenyl)-3-[(3R,4S)-1-(4-fluorophenyl)-2-oxo-4-[4-(trifluoromethylsulfonyloxy)phenyl]azetidin-3-yl]propyl] acetate (CID 58895823) is [(1S)-1-(4-fluorophenyl)-3-[(3R,4S)-1-(4-fluorophenyl)-2-oxo-4-[4-(trifluoromethylsulfonyloxy)phenyl]azetidin-3-yl]propyl] acetate.
What is the SMILES notation for [(1S)-1-(4-fluorophenyl)-3-[(3R,4S)-1-(4-fluorophenyl)-2-oxo-4-[4-(trifluoromethylsulfonyloxy)phenyl]azetidin-3-yl]propyl] acetate?
The canonical SMILES for [(1S)-1-(4-fluorophenyl)-3-[(3R,4S)-1-(4-fluorophenyl)-2-oxo-4-[4-(trifluoromethylsulfonyloxy)phenyl]azetidin-3-yl]propyl] acetate is CC(=O)O[C@@H](CC[C@H]1C(=O)N(c2ccc(F)cc2)[C@@H]1c1ccc(OS(=O)(=O)C(F)(F)F)cc1)c1ccc(F)cc1.
What is the InChIKey of [(1S)-1-(4-fluorophenyl)-3-[(3R,4S)-1-(4-fluorophenyl)-2-oxo-4-[4-(trifluoromethylsulfonyloxy)phenyl]azetidin-3-yl]propyl] acetate?
The InChIKey is LERZDQXZEJZOBW-DSNGMDLFSA-N. The full InChI is InChI=1S/C27H22F5NO6S/c1-16(34)38-24(17-2-6-19(28)7-3-17)15-14-23-25(33(26(23)35)21-10-8-20(29)9-11-21)18-4-12-22(13-5-18)39-40(36,37)27(30,31)32/h2-13,23-25H,14-15H2,1H3/t23-,24+,25-/m1/s1.
What are the key properties of [(1S)-1-(4-fluorophenyl)-3-[(3R,4S)-1-(4-fluorophenyl)-2-oxo-4-[4-(trifluoromethylsulfonyloxy)phenyl]azetidin-3-yl]propyl] acetate?
[(1S)-1-(4-fluorophenyl)-3-[(3R,4S)-1-(4-fluorophenyl)-2-oxo-4-[4-(trifluoromethylsulfonyloxy)phenyl]azetidin-3-yl]propyl] acetate has a molecular weight of 583.53 g/mol, XLogP of 5.98, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-fluorophenyl)-3-[(3R,4S)-1-(4-fluorophenyl)-2-oxo-4-[4-(trifluoromethylsulfonyloxy)phenyl]azetidin-3-yl]propyl] acetate is sourced from PubChem (CID 58895823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).