4-[(2S,3R)-2-[4-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]benzonitrile

C37H39FN2O3Si — CID 59758701

IUPAC4-[(2S,3R)-2-[4-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]benzonitrile
SMILESCC(C)(C)[Si](C)(C)Oc1cccc(-c2ccc([C@@H]3[C@@H](CC[C@H](O)c4ccc(F)cc4)C(=O)N3c3ccc(C#N)cc3)cc2)c1
InChIInChI=1S/C37H39FN2O3Si/c1-37(2,3)44(4,5)43-32-8-6-7-29(23-32)26-11-13-28(14-12-26)35-33(21-22-34(41)27-15-17-30(38)18-16-27)36(42)40(35)31-19-9-25(24-39)10-20-31/h6-20,23,33-35,41H,21-22H2,1-5H3/t33-,34+,35-/m1/s1
InChIKeyXLRRWLUQZLSJMR-GVBYMILNSA-N
MW606.81 g/mol
LogP8.97
Rot. Bonds9

About 4-[(2S,3R)-2-[4-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]benzonitrile

4-[(2S,3R)-2-[4-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]benzonitrile (PubChem CID 59758701) has the molecular formula C37H39FN2O3Si and a molecular weight of 606.81 g/mol. Its IUPAC name is 4-[(2S,3R)-2-[4-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[(2S,3R)-2-[4-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]benzonitrile
PubChem CID59758701
Molecular FormulaC37H39FN2O3Si
Molecular Weight606.81 g/mol
Exact Mass606.27
IUPAC Name4-[(2S,3R)-2-[4-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]benzonitrile
SMILESCC(C)(C)[Si](C)(C)Oc1cccc(-c2ccc([C@@H]3[C@@H](CC[C@H](O)c4ccc(F)cc4)C(=O)N3c3ccc(C#N)cc3)cc2)c1
InChIInChI=1S/C37H39FN2O3Si/c1-37(2,3)44(4,5)43-32-8-6-7-29(23-32)26-11-13-28(14-12-26)35-33(21-22-34(41)27-15-17-30(38)18-16-27)36(42)40(35)31-19-9-25(24-39)10-20-31/h6-20,23,33-35,41H,21-22H2,1-5H3/t33-,34+,35-/m1/s1
InChIKeyXLRRWLUQZLSJMR-GVBYMILNSA-N
XLogP8.97
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.81
LogP ≤ 58.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 4-[(2S,3R)-2-[4-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3R)-2-[4-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]benzonitrile?
The IUPAC name of 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) is 4-[(2S,3R)-2-[4-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[(2S,3R)-2-[4-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]benzonitrile?
The canonical SMILES for 4-[(2S,3R)-2-[4-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]benzonitrile is CC(C)(C)[Si](C)(C)Oc1cccc(-c2ccc([C@@H]3[C@@H](CC[C@H](O)c4ccc(F)cc4)C(=O)N3c3ccc(C#N)cc3)cc2)c1.
What is the InChIKey of 4-[(2S,3R)-2-[4-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]benzonitrile?
The InChIKey is XLRRWLUQZLSJMR-GVBYMILNSA-N. The full InChI is InChI=1S/C37H39FN2O3Si/c1-37(2,3)44(4,5)43-32-8-6-7-29(23-32)26-11-13-28(14-12-26)35-33(21-22-34(41)27-15-17-30(38)18-16-27)36(42)40(35)31-19-9-25(24-39)10-20-31/h6-20,23,33-35,41H,21-22H2,1-5H3/t33-,34+,35-/m1/s1.
What are the key properties of 4-[(2S,3R)-2-[4-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]benzonitrile?
4-[(2S,3R)-2-[4-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]benzonitrile has a molecular weight of 606.81 g/mol, XLogP of 8.97, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3R)-2-[4-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]benzonitrile is sourced from PubChem (CID 59758701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).