[4-[4-[3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-4-oxo-1-[4-[2-(1H-1,2,4-triazol-5-yl)ethyl]phenyl]azetidin-2-yl]phenyl]-2-(acetyloxymethyl)-2-hydroxybutyl] acetate

C39H43FN4O8 — CID 90771418

About [4-[4-[3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-4-oxo-1-[4-[2-(1H-1,2,4-triazol-5-yl)ethyl]phenyl]azetidin-2-yl]phenyl]-2-(acetyloxymethyl)-2-hydroxybutyl] acetate

[4-[4-[3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-4-oxo-1-[4-[2-(1H-1,2,4-triazol-5-yl)ethyl]phenyl]azetidin-2-yl]phenyl]-2-(acetyloxymethyl)-2-hydroxybutyl] acetate (PubChem CID 90771418) has the molecular formula C39H43FN4O8 and a molecular weight of 714.79 g/mol. Its IUPAC name is [4-[4-[3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-4-oxo-1-[4-[2-(1H-1,2,4-triazol-5-yl)ethyl]phenyl]azetidin-2-yl]phenyl]-2-(acetyloxymethyl)-2-hydroxybutyl] acetate.

Molecular Properties

• Compound Name: [4-[4-[3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-4-oxo-1-[4-[2-(1H-1,2,4-triazol-5-yl)ethyl]phenyl]azetidin-2-yl]phenyl]-2-(acetyloxymethyl)-2-hydroxybutyl] acetate
• PubChem CID: 90771418
• Molecular Formula: C39H43FN4O8
• Molecular Weight: 714.79 g/mol
• Exact Mass: 714.31
• IUPAC Name: [4-[4-[3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-4-oxo-1-[4-[2-(1H-1,2,4-triazol-5-yl)ethyl]phenyl]azetidin-2-yl]phenyl]-2-(acetyloxymethyl)-2-hydroxybutyl] acetate
• SMILES: CC(=O)OCC(O)(CCc1ccc(C2C(CC[C@H](OC(C)=O)c3ccc(F)cc3)C(=O)N2c2ccc(CCc3ncn[nH]3)cc2)cc1)COC(C)=O
• InChI: InChI=1S/C39H43FN4O8/c1-25(45)50-22-39(49,23-51-26(2)46)21-20-29-4-9-31(10-5-29)37-34(17-18-35(52-27(3)47)30-11-13-32(40)14-12-30)38(48)44(37)33-15-6-28(7-16-33)8-19-36-41-24-42-43-36/h4-7,9-16,24,34-35,37,49H,8,17-23H2,1-3H3,(H,41,42,43)/t34?,35-,37?/m0/s1
• InChIKey: WBEVFDJLCGTHAT-FLCLZQNASA-N
• XLogP: 5.31
• TPSA: 161.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.79
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-[3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-4-oxo-1-[4-[2-(1H-1,2,4-triazol-5-yl)ethyl]phenyl]azetidin-2-yl]phenyl]-2-(acetyloxymethyl)-2-hydroxybutyl] acetate?

The IUPAC name of [4-[4-[3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-4-oxo-1-[4-[2-(1H-1,2,4-triazol-5-yl)ethyl]phenyl]azetidin-2-yl]phenyl]-2-(acetyloxymethyl)-2-hydroxybutyl] acetate (CID 90771418) is [4-[4-[3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-4-oxo-1-[4-[2-(1H-1,2,4-triazol-5-yl)ethyl]phenyl]azetidin-2-yl]phenyl]-2-(acetyloxymethyl)-2-hydroxybutyl] acetate.

What is the SMILES notation for [4-[4-[3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-4-oxo-1-[4-[2-(1H-1,2,4-triazol-5-yl)ethyl]phenyl]azetidin-2-yl]phenyl]-2-(acetyloxymethyl)-2-hydroxybutyl] acetate?

The canonical SMILES for [4-[4-[3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-4-oxo-1-[4-[2-(1H-1,2,4-triazol-5-yl)ethyl]phenyl]azetidin-2-yl]phenyl]-2-(acetyloxymethyl)-2-hydroxybutyl] acetate is CC(=O)OCC(O)(CCc1ccc(C2C(CC[C@H](OC(C)=O)c3ccc(F)cc3)C(=O)N2c2ccc(CCc3ncn[nH]3)cc2)cc1)COC(C)=O.

What is the InChIKey of [4-[4-[3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-4-oxo-1-[4-[2-(1H-1,2,4-triazol-5-yl)ethyl]phenyl]azetidin-2-yl]phenyl]-2-(acetyloxymethyl)-2-hydroxybutyl] acetate?

The InChIKey is WBEVFDJLCGTHAT-FLCLZQNASA-N. The full InChI is InChI=1S/C39H43FN4O8/c1-25(45)50-22-39(49,23-51-26(2)46)21-20-29-4-9-31(10-5-29)37-34(17-18-35(52-27(3)47)30-11-13-32(40)14-12-30)38(48)44(37)33-15-6-28(7-16-33)8-19-36-41-24-42-43-36/h4-7,9-16,24,34-35,37,49H,8,17-23H2,1-3H3,(H,41,42,43)/t34?,35-,37?/m0/s1.

What are the key properties of [4-[4-[3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-4-oxo-1-[4-[2-(1H-1,2,4-triazol-5-yl)ethyl]phenyl]azetidin-2-yl]phenyl]-2-(acetyloxymethyl)-2-hydroxybutyl] acetate?

[4-[4-[3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-4-oxo-1-[4-[2-(1H-1,2,4-triazol-5-yl)ethyl]phenyl]azetidin-2-yl]phenyl]-2-(acetyloxymethyl)-2-hydroxybutyl] acetate has a molecular weight of 714.79 g/mol, XLogP of 5.31, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-4-oxo-1-[4-[2-(1H-1,2,4-triazol-5-yl)ethyl]phenyl]azetidin-2-yl]phenyl]-2-(acetyloxymethyl)-2-hydroxybutyl] acetate is sourced from PubChem (CID 90771418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).