4-[1-(4-fluorophenyl)-3-(3-hydroxy-3-phenylpropyl)-4-oxoazetidin-2-yl]benzonitrile

C25H21FN2O2 — CID 18374574

IUPAC4-[1-(4-fluorophenyl)-3-(3-hydroxy-3-phenylpropyl)-4-oxoazetidin-2-yl]benzonitrile
SMILESN#Cc1ccc(C2C(CCC(O)c3ccccc3)C(=O)N2c2ccc(F)cc2)cc1
InChIInChI=1S/C25H21FN2O2/c26-20-10-12-21(13-11-20)28-24(19-8-6-17(16-27)7-9-19)22(25(28)30)14-15-23(29)18-4-2-1-3-5-18/h1-13,22-24,29H,14-15H2
InChIKeyABPWTFYAVWSBRR-UHFFFAOYSA-N
MW400.45 g/mol
LogP4.92
Rot. Bonds6

About 4-[1-(4-fluorophenyl)-3-(3-hydroxy-3-phenylpropyl)-4-oxoazetidin-2-yl]benzonitrile

4-[1-(4-fluorophenyl)-3-(3-hydroxy-3-phenylpropyl)-4-oxoazetidin-2-yl]benzonitrile (PubChem CID 18374574) has the molecular formula C25H21FN2O2 and a molecular weight of 400.45 g/mol. Its IUPAC name is 4-[1-(4-fluorophenyl)-3-(3-hydroxy-3-phenylpropyl)-4-oxoazetidin-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-(4-fluorophenyl)-3-(3-hydroxy-3-phenylpropyl)-4-oxoazetidin-2-yl]benzonitrile
PubChem CID18374574
Molecular FormulaC25H21FN2O2
Molecular Weight400.45 g/mol
Exact Mass400.16
IUPAC Name4-[1-(4-fluorophenyl)-3-(3-hydroxy-3-phenylpropyl)-4-oxoazetidin-2-yl]benzonitrile
SMILESN#Cc1ccc(C2C(CCC(O)c3ccccc3)C(=O)N2c2ccc(F)cc2)cc1
InChIInChI=1S/C25H21FN2O2/c26-20-10-12-21(13-11-20)28-24(19-8-6-17(16-27)7-9-19)22(25(28)30)14-15-23(29)18-4-2-1-3-5-18/h1-13,22-24,29H,14-15H2
InChIKeyABPWTFYAVWSBRR-UHFFFAOYSA-N
XLogP4.92
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-fluorophenyl)-4-(4-hydroxyphenyl)-3-(3-hydroxy-3-phenylpropyl)azetidin-2-one
CID 69439202
(3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-phenylphenyl)azetidin-2-one
CID 59643937
4-[(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-oxo-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidin-1-yl]benzonitrile
CID 59643943
(3R,4S)-4-(4-bromophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylazetidin-2-one
CID 59643957
(4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)azetidin-2-one
CID 71316703
(3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)azetidin-2-one
CID 11101767
(3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one
CID 54156639
1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one
CID 58827441
(3R)-3-[(3S)-3-hydroxy-3-phenylpropyl]-1,4-diphenylazetidin-2-one
CID 59733906
[4-[(2R)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]boronic acid
CID 134999208
2-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenoxy]acetic acid
CID 69462523
4-[(2S,3R)-2-[4-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]benzonitrile
CID 59758701

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-fluorophenyl)-3-(3-hydroxy-3-phenylpropyl)-4-oxoazetidin-2-yl]benzonitrile?
The IUPAC name of 4-[1-(4-fluorophenyl)-3-(3-hydroxy-3-phenylpropyl)-4-oxoazetidin-2-yl]benzonitrile (CID 18374574) is 4-[1-(4-fluorophenyl)-3-(3-hydroxy-3-phenylpropyl)-4-oxoazetidin-2-yl]benzonitrile.
What is the SMILES notation for 4-[1-(4-fluorophenyl)-3-(3-hydroxy-3-phenylpropyl)-4-oxoazetidin-2-yl]benzonitrile?
The canonical SMILES for 4-[1-(4-fluorophenyl)-3-(3-hydroxy-3-phenylpropyl)-4-oxoazetidin-2-yl]benzonitrile is N#Cc1ccc(C2C(CCC(O)c3ccccc3)C(=O)N2c2ccc(F)cc2)cc1.
What is the InChIKey of 4-[1-(4-fluorophenyl)-3-(3-hydroxy-3-phenylpropyl)-4-oxoazetidin-2-yl]benzonitrile?
The InChIKey is ABPWTFYAVWSBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O2/c26-20-10-12-21(13-11-20)28-24(19-8-6-17(16-27)7-9-19)22(25(28)30)14-15-23(29)18-4-2-1-3-5-18/h1-13,22-24,29H,14-15H2.
What are the key properties of 4-[1-(4-fluorophenyl)-3-(3-hydroxy-3-phenylpropyl)-4-oxoazetidin-2-yl]benzonitrile?
4-[1-(4-fluorophenyl)-3-(3-hydroxy-3-phenylpropyl)-4-oxoazetidin-2-yl]benzonitrile has a molecular weight of 400.45 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-fluorophenyl)-3-(3-hydroxy-3-phenylpropyl)-4-oxoazetidin-2-yl]benzonitrile is sourced from PubChem (CID 18374574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).