3-[1-(azetidin-1-yl)-2-[2-(3,5-dichlorophenyl)-3-pyridinyl]-2-hydroxyethyl]benzonitrile

C23H19Cl2N3O — CID 67420811

IUPAC3-[1-(azetidin-1-yl)-2-[2-(3,5-dichlorophenyl)-3-pyridinyl]-2-hydroxyethyl]benzonitrile
SMILESN#Cc1cccc(C(C(O)c2cccnc2-c2cc(Cl)cc(Cl)c2)N2CCC2)c1
InChIInChI=1S/C23H19Cl2N3O/c24-18-11-17(12-19(25)13-18)21-20(6-2-7-27-21)23(29)22(28-8-3-9-28)16-5-1-4-15(10-16)14-26/h1-2,4-7,10-13,22-23,29H,3,8-9H2
InChIKeyOCEXXFFYWPLWDI-UHFFFAOYSA-N
MW424.33 g/mol
LogP5.41
Rot. Bonds5

About 3-[1-(azetidin-1-yl)-2-[2-(3,5-dichlorophenyl)-3-pyridinyl]-2-hydroxyethyl]benzonitrile

3-[1-(azetidin-1-yl)-2-[2-(3,5-dichlorophenyl)-3-pyridinyl]-2-hydroxyethyl]benzonitrile (PubChem CID 67420811) has the molecular formula C23H19Cl2N3O and a molecular weight of 424.33 g/mol. Its IUPAC name is 3-[1-(azetidin-1-yl)-2-[2-(3,5-dichlorophenyl)-3-pyridinyl]-2-hydroxyethyl]benzonitrile.

Molecular Properties

Compound Name3-[1-(azetidin-1-yl)-2-[2-(3,5-dichlorophenyl)-3-pyridinyl]-2-hydroxyethyl]benzonitrile
PubChem CID67420811
Molecular FormulaC23H19Cl2N3O
Molecular Weight424.33 g/mol
Exact Mass423.09
IUPAC Name3-[1-(azetidin-1-yl)-2-[2-(3,5-dichlorophenyl)-3-pyridinyl]-2-hydroxyethyl]benzonitrile
SMILESN#Cc1cccc(C(C(O)c2cccnc2-c2cc(Cl)cc(Cl)c2)N2CCC2)c1
InChIInChI=1S/C23H19Cl2N3O/c24-18-11-17(12-19(25)13-18)21-20(6-2-7-27-21)23(29)22(28-8-3-9-28)16-5-1-4-15(10-16)14-26/h1-2,4-7,10-13,22-23,29H,3,8-9H2
InChIKeyOCEXXFFYWPLWDI-UHFFFAOYSA-N
XLogP5.41
TPSA60.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.33
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(1S,2R)-2-[2-(3,5-dichlorophenyl)-3-pyridinyl]-2-hydroxy-1-morpholin-4-ylethyl]benzonitrile
CID 23585410
4-[1-(azetidin-1-yl)-2-[2-(3,5-dichlorophenyl)-3-pyridinyl]-2-hydroxyethyl]benzonitrile
CID 67422275
4-[(1S,2R)-2-[2-(3,5-dichlorophenyl)-3-pyridinyl]-2-hydroxy-1-(2,2,2-trifluoroethylamino)ethyl]benzonitrile
CID 23585627
4-[1-[2-(3,5-dichlorophenyl)-3-pyridinyl]propan-2-yl]benzonitrile
CID 143520419
3-(1-morpholin-4-yl-2,2-dipyridin-3-ylethyl)benzonitrile
CID 57425770
3-[(R)-(4-chlorophenyl)-hydroxymethyl]benzonitrile
CID 102158004
3-[hydroxy(pyridin-3-yl)methyl]benzonitrile
CID 14989408
3-[(1R)-1-hydroxypropyl]benzonitrile
CID 71419733
3-[4-(4-chlorophenyl)piperazin-1-yl]benzonitrile
CID 102815269
3-[hydroxy(phenyl)methyl]benzonitrile
CID 19003636
3-[(1R)-2-amino-1-hydroxyethyl]benzonitrile;hydrochloride
CID 91662955
3-[2-(2-hydroxymorpholin-4-yl)-2-[2-[3-(trifluoromethyl)phenyl]-3-pyridinyl]ethyl]benzonitrile
CID 69109426

Frequently Asked Questions

What is the IUPAC name of 3-[1-(azetidin-1-yl)-2-[2-(3,5-dichlorophenyl)-3-pyridinyl]-2-hydroxyethyl]benzonitrile?
The IUPAC name of 3-[1-(azetidin-1-yl)-2-[2-(3,5-dichlorophenyl)-3-pyridinyl]-2-hydroxyethyl]benzonitrile (CID 67420811) is 3-[1-(azetidin-1-yl)-2-[2-(3,5-dichlorophenyl)-3-pyridinyl]-2-hydroxyethyl]benzonitrile.
What is the SMILES notation for 3-[1-(azetidin-1-yl)-2-[2-(3,5-dichlorophenyl)-3-pyridinyl]-2-hydroxyethyl]benzonitrile?
The canonical SMILES for 3-[1-(azetidin-1-yl)-2-[2-(3,5-dichlorophenyl)-3-pyridinyl]-2-hydroxyethyl]benzonitrile is N#Cc1cccc(C(C(O)c2cccnc2-c2cc(Cl)cc(Cl)c2)N2CCC2)c1.
What is the InChIKey of 3-[1-(azetidin-1-yl)-2-[2-(3,5-dichlorophenyl)-3-pyridinyl]-2-hydroxyethyl]benzonitrile?
The InChIKey is OCEXXFFYWPLWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2N3O/c24-18-11-17(12-19(25)13-18)21-20(6-2-7-27-21)23(29)22(28-8-3-9-28)16-5-1-4-15(10-16)14-26/h1-2,4-7,10-13,22-23,29H,3,8-9H2.
What are the key properties of 3-[1-(azetidin-1-yl)-2-[2-(3,5-dichlorophenyl)-3-pyridinyl]-2-hydroxyethyl]benzonitrile?
3-[1-(azetidin-1-yl)-2-[2-(3,5-dichlorophenyl)-3-pyridinyl]-2-hydroxyethyl]benzonitrile has a molecular weight of 424.33 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(azetidin-1-yl)-2-[2-(3,5-dichlorophenyl)-3-pyridinyl]-2-hydroxyethyl]benzonitrile is sourced from PubChem (CID 67420811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).