4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-2-hydroxy-4-(4-methoxyphenyl)azetidin-1-yl]benzonitrile

C26H25FN2O3 — CID 68546249

IUPAC4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-2-hydroxy-4-(4-methoxyphenyl)azetidin-1-yl]benzonitrile
SMILESCOc1ccc(C2C(CCC(O)c3ccc(F)cc3)C(O)N2c2ccc(C#N)cc2)cc1
InChIInChI=1S/C26H25FN2O3/c1-32-22-12-6-19(7-13-22)25-23(14-15-24(30)18-4-8-20(27)9-5-18)26(31)29(25)21-10-2-17(16-28)3-11-21/h2-13,23-26,30-31H,14-15H2,1H3
InChIKeyUYIYICOMPHKSQO-UHFFFAOYSA-N
MW432.50 g/mol
LogP4.72
Rot. Bonds7

About 4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-2-hydroxy-4-(4-methoxyphenyl)azetidin-1-yl]benzonitrile

4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-2-hydroxy-4-(4-methoxyphenyl)azetidin-1-yl]benzonitrile (PubChem CID 68546249) has the molecular formula C26H25FN2O3 and a molecular weight of 432.50 g/mol. Its IUPAC name is 4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-2-hydroxy-4-(4-methoxyphenyl)azetidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-2-hydroxy-4-(4-methoxyphenyl)azetidin-1-yl]benzonitrile
PubChem CID68546249
Molecular FormulaC26H25FN2O3
Molecular Weight432.50 g/mol
Exact Mass432.18
IUPAC Name4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-2-hydroxy-4-(4-methoxyphenyl)azetidin-1-yl]benzonitrile
SMILESCOc1ccc(C2C(CCC(O)c3ccc(F)cc3)C(O)N2c2ccc(C#N)cc2)cc1
InChIInChI=1S/C26H25FN2O3/c1-32-22-12-6-19(7-13-22)25-23(14-15-24(30)18-4-8-20(27)9-5-18)26(31)29(25)21-10-2-17(16-28)3-11-21/h2-13,23-26,30-31H,14-15H2,1H3
InChIKeyUYIYICOMPHKSQO-UHFFFAOYSA-N
XLogP4.72
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-2-hydroxy-4-(4-methoxyphenyl)azetidin-1-yl]benzonitrile?
The IUPAC name of 4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-2-hydroxy-4-(4-methoxyphenyl)azetidin-1-yl]benzonitrile (CID 68546249) is 4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-2-hydroxy-4-(4-methoxyphenyl)azetidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-2-hydroxy-4-(4-methoxyphenyl)azetidin-1-yl]benzonitrile?
The canonical SMILES for 4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-2-hydroxy-4-(4-methoxyphenyl)azetidin-1-yl]benzonitrile is COc1ccc(C2C(CCC(O)c3ccc(F)cc3)C(O)N2c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-2-hydroxy-4-(4-methoxyphenyl)azetidin-1-yl]benzonitrile?
The InChIKey is UYIYICOMPHKSQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2O3/c1-32-22-12-6-19(7-13-22)25-23(14-15-24(30)18-4-8-20(27)9-5-18)26(31)29(25)21-10-2-17(16-28)3-11-21/h2-13,23-26,30-31H,14-15H2,1H3.
What are the key properties of 4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-2-hydroxy-4-(4-methoxyphenyl)azetidin-1-yl]benzonitrile?
4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-2-hydroxy-4-(4-methoxyphenyl)azetidin-1-yl]benzonitrile has a molecular weight of 432.50 g/mol, XLogP of 4.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-2-hydroxy-4-(4-methoxyphenyl)azetidin-1-yl]benzonitrile is sourced from PubChem (CID 68546249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).