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

C31H32F4N2O8S2 — CID 143721571

IUPAC[1-(4-fluorophenyl)-3-[(3R)-1-[4-[3-(methanesulfonamido)propyl]phenyl]-2-oxo-4-[4-(trifluoromethylsulfonyloxy)phenyl]azetidin-3-yl]propyl] acetate
SMILESCC(=O)OC(CC[C@H]1C(=O)N(c2ccc(CCCNS(C)(=O)=O)cc2)C1c1ccc(OS(=O)(=O)C(F)(F)F)cc1)c1ccc(F)cc1
InChIInChI=1S/C31H32F4N2O8S2/c1-20(38)44-28(22-7-11-24(32)12-8-22)18-17-27-29(23-9-15-26(16-10-23)45-47(42,43)31(33,34)35)37(30(27)39)25-13-5-21(6-14-25)4-3-19-36-46(2,40)41/h5-16,27-29,36H,3-4,17-19H2,1-2H3/t27-,28?,29?/m1/s1
InChIKeyBOBOBHWLDVOAKU-JMYZALGVSA-N
MW700.73 g/mol
LogP5.32
Rot. Bonds14

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

[1-(4-fluorophenyl)-3-[(3R)-1-[4-[3-(methanesulfonamido)propyl]phenyl]-2-oxo-4-[4-(trifluoromethylsulfonyloxy)phenyl]azetidin-3-yl]propyl] acetate (PubChem CID 143721571) has the molecular formula C31H32F4N2O8S2 and a molecular weight of 700.73 g/mol. Its IUPAC name is [1-(4-fluorophenyl)-3-[(3R)-1-[4-[3-(methanesulfonamido)propyl]phenyl]-2-oxo-4-[4-(trifluoromethylsulfonyloxy)phenyl]azetidin-3-yl]propyl] acetate.

Molecular Properties

Compound Name[1-(4-fluorophenyl)-3-[(3R)-1-[4-[3-(methanesulfonamido)propyl]phenyl]-2-oxo-4-[4-(trifluoromethylsulfonyloxy)phenyl]azetidin-3-yl]propyl] acetate
PubChem CID143721571
Molecular FormulaC31H32F4N2O8S2
Molecular Weight700.73 g/mol
Exact Mass700.15
IUPAC Name[1-(4-fluorophenyl)-3-[(3R)-1-[4-[3-(methanesulfonamido)propyl]phenyl]-2-oxo-4-[4-(trifluoromethylsulfonyloxy)phenyl]azetidin-3-yl]propyl] acetate
SMILESCC(=O)OC(CC[C@H]1C(=O)N(c2ccc(CCCNS(C)(=O)=O)cc2)C1c1ccc(OS(=O)(=O)C(F)(F)F)cc1)c1ccc(F)cc1
InChIInChI=1S/C31H32F4N2O8S2/c1-20(38)44-28(22-7-11-24(32)12-8-22)18-17-27-29(23-9-15-26(16-10-23)45-47(42,43)31(33,34)35)37(30(27)39)25-13-5-21(6-14-25)4-3-19-36-46(2,40)41/h5-16,27-29,36H,3-4,17-19H2,1-2H3/t27-,28?,29?/m1/s1
InChIKeyBOBOBHWLDVOAKU-JMYZALGVSA-N
XLogP5.32
TPSA136.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.73
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-[(2S,3R)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-[4-[3-(methanesulfonamido)propyl]phenyl]-4-oxoazetidin-2-yl]phenyl] acetate
CID 68657061
[(1S)-1-(4-fluorophenyl)-3-[(3R,4S)-1-(4-fluorophenyl)-2-oxo-4-[4-(trifluoromethylsulfonyloxy)phenyl]azetidin-3-yl]propyl] acetate
CID 58895823
[(1S)-3-[(2S)-2-[4-[2-(5-acetyloxy-2,2-dimethyl-1,3-dioxan-5-yl)ethyl]phenyl]-1-[4-[3-(methanesulfonamido)propyl]phenyl]-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate
CID 70829974
[4-[(2S)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-[4-(4-methylsulfonylbutyl)phenyl]-4-oxoazetidin-2-yl]phenyl] acetate
CID 59185606
[(1S)-1-(4-fluorophenyl)-3-[(2S,3R)-2-[4-[(E)-3-(2-iodophenyl)prop-2-enyl]phenyl]-4-oxo-1-[4-(trifluoromethylsulfonyloxy)phenyl]azetidin-3-yl]propyl] acetate
CID 59842184
[(1S)-3-[(2S)-2-[4-[4-(5-acetyloxy-2,2-dimethyl-1,3-dioxan-5-yl)-1,2-dihydroxybutyl]phenyl]-1-[4-[3-(methanesulfonamido)propyl]phenyl]-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate
CID 71084828
[(1S)-3-[(3R,4S)-1-[4-(3-ethoxy-3-hydroxyprop-1-ynyl)phenyl]-2-oxo-4-[4-(trifluoromethylsulfonyloxy)phenyl]azetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate
CID 89260472
2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-[4-(methanesulfonamido)butyl]phenyl]-4-oxoazetidin-2-yl]phenyl]propyl]propanedioic acid
CID 46204602
[4-[(3R)-3-[3-acetyloxy-3-(4-fluorophenyl)propyl]-1-[4-[3-(methanesulfonamido)prop-1-ynyl]phenyl]-4-oxoazetidin-2-yl]phenyl] acetate
CID 145489902
[(1S)-1-(4-fluorophenyl)-3-[(2S,3R)-1-(4-fluorophenyl)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4-oxoazetidin-3-yl]propyl] acetate
CID 11526292
[(1S)-1-(4-fluorophenyl)-3-[(2S)-1-[4-[3-(methanesulfonamido)propyl]phenyl]-2-[4-[2-[(4R,5S,6R)-4-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]ethynyl]phenyl]-4-oxoazetidin-3-yl]propyl] acetate
CID 143377497
[4-[(2S,3S)-1-(4-fluorophenyl)-3-[(3R)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl] trifluoromethanesulfonate
CID 176842632

Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorophenyl)-3-[(3R)-1-[4-[3-(methanesulfonamido)propyl]phenyl]-2-oxo-4-[4-(trifluoromethylsulfonyloxy)phenyl]azetidin-3-yl]propyl] acetate?
The IUPAC name of [1-(4-fluorophenyl)-3-[(3R)-1-[4-[3-(methanesulfonamido)propyl]phenyl]-2-oxo-4-[4-(trifluoromethylsulfonyloxy)phenyl]azetidin-3-yl]propyl] acetate (CID 143721571) is [1-(4-fluorophenyl)-3-[(3R)-1-[4-[3-(methanesulfonamido)propyl]phenyl]-2-oxo-4-[4-(trifluoromethylsulfonyloxy)phenyl]azetidin-3-yl]propyl] acetate.
What is the SMILES notation for [1-(4-fluorophenyl)-3-[(3R)-1-[4-[3-(methanesulfonamido)propyl]phenyl]-2-oxo-4-[4-(trifluoromethylsulfonyloxy)phenyl]azetidin-3-yl]propyl] acetate?
The canonical SMILES for [1-(4-fluorophenyl)-3-[(3R)-1-[4-[3-(methanesulfonamido)propyl]phenyl]-2-oxo-4-[4-(trifluoromethylsulfonyloxy)phenyl]azetidin-3-yl]propyl] acetate is CC(=O)OC(CC[C@H]1C(=O)N(c2ccc(CCCNS(C)(=O)=O)cc2)C1c1ccc(OS(=O)(=O)C(F)(F)F)cc1)c1ccc(F)cc1.
What is the InChIKey of [1-(4-fluorophenyl)-3-[(3R)-1-[4-[3-(methanesulfonamido)propyl]phenyl]-2-oxo-4-[4-(trifluoromethylsulfonyloxy)phenyl]azetidin-3-yl]propyl] acetate?
The InChIKey is BOBOBHWLDVOAKU-JMYZALGVSA-N. The full InChI is InChI=1S/C31H32F4N2O8S2/c1-20(38)44-28(22-7-11-24(32)12-8-22)18-17-27-29(23-9-15-26(16-10-23)45-47(42,43)31(33,34)35)37(30(27)39)25-13-5-21(6-14-25)4-3-19-36-46(2,40)41/h5-16,27-29,36H,3-4,17-19H2,1-2H3/t27-,28?,29?/m1/s1.
What are the key properties of [1-(4-fluorophenyl)-3-[(3R)-1-[4-[3-(methanesulfonamido)propyl]phenyl]-2-oxo-4-[4-(trifluoromethylsulfonyloxy)phenyl]azetidin-3-yl]propyl] acetate?
[1-(4-fluorophenyl)-3-[(3R)-1-[4-[3-(methanesulfonamido)propyl]phenyl]-2-oxo-4-[4-(trifluoromethylsulfonyloxy)phenyl]azetidin-3-yl]propyl] acetate has a molecular weight of 700.73 g/mol, XLogP of 5.32, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorophenyl)-3-[(3R)-1-[4-[3-(methanesulfonamido)propyl]phenyl]-2-oxo-4-[4-(trifluoromethylsulfonyloxy)phenyl]azetidin-3-yl]propyl] acetate is sourced from PubChem (CID 143721571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).