4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-3-hydroxybenzamide

C25H22F2N2O4 — CID 69255862

IUPAC4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-3-hydroxybenzamide
SMILESNC(=O)c1ccc(C2C(CCC(O)c3ccc(F)cc3)C(=O)N2c2ccc(F)cc2)c(O)c1
InChIInChI=1S/C25H22F2N2O4/c26-16-4-1-14(2-5-16)21(30)12-11-20-23(19-10-3-15(24(28)32)13-22(19)31)29(25(20)33)18-8-6-17(27)7-9-18/h1-10,13,20-21,23,30-31H,11-12H2,(H2,28,32)
InChIKeyVEBRNGMZOYLKKP-UHFFFAOYSA-N
MW452.46 g/mol
LogP3.99
Rot. Bonds7

About 4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-3-hydroxybenzamide

4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-3-hydroxybenzamide (PubChem CID 69255862) has the molecular formula C25H22F2N2O4 and a molecular weight of 452.46 g/mol. Its IUPAC name is 4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-3-hydroxybenzamide.

Molecular Properties

Compound Name4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-3-hydroxybenzamide
PubChem CID69255862
Molecular FormulaC25H22F2N2O4
Molecular Weight452.46 g/mol
Exact Mass452.15
IUPAC Name4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-3-hydroxybenzamide
SMILESNC(=O)c1ccc(C2C(CCC(O)c3ccc(F)cc3)C(=O)N2c2ccc(F)cc2)c(O)c1
InChIInChI=1S/C25H22F2N2O4/c26-16-4-1-14(2-5-16)21(30)12-11-20-23(19-10-3-15(24(28)32)13-22(19)31)29(25(20)33)18-8-6-17(27)7-9-18/h1-10,13,20-21,23,30-31H,11-12H2,(H2,28,32)
InChIKeyVEBRNGMZOYLKKP-UHFFFAOYSA-N
XLogP3.99
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-3-hydroxybenzamide?
The IUPAC name of 4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-3-hydroxybenzamide (CID 69255862) is 4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-3-hydroxybenzamide.
What is the SMILES notation for 4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-3-hydroxybenzamide?
The canonical SMILES for 4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-3-hydroxybenzamide is NC(=O)c1ccc(C2C(CCC(O)c3ccc(F)cc3)C(=O)N2c2ccc(F)cc2)c(O)c1.
What is the InChIKey of 4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-3-hydroxybenzamide?
The InChIKey is VEBRNGMZOYLKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N2O4/c26-16-4-1-14(2-5-16)21(30)12-11-20-23(19-10-3-15(24(28)32)13-22(19)31)29(25(20)33)18-8-6-17(27)7-9-18/h1-10,13,20-21,23,30-31H,11-12H2,(H2,28,32).
What are the key properties of 4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-3-hydroxybenzamide?
4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-3-hydroxybenzamide has a molecular weight of 452.46 g/mol, XLogP of 3.99, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-3-hydroxybenzamide is sourced from PubChem (CID 69255862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).