4-[1-(4-fluoroanilino)-5-(4-fluorophenyl)-2-(2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl)-5-trimethylsilyloxypentyl]benzonitrile

C37H37F2N3O4Si — CID 18374577

IUPAC4-[1-(4-fluoroanilino)-5-(4-fluorophenyl)-2-(2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl)-5-trimethylsilyloxypentyl]benzonitrile
SMILESC[Si](C)(C)OC(CCC(C(=O)N1C(=O)OCC1c1ccccc1)C(Nc1ccc(F)cc1)c1ccc(C#N)cc1)c1ccc(F)cc1
InChIInChI=1S/C37H37F2N3O4Si/c1-47(2,3)46-34(27-13-15-29(38)16-14-27)22-21-32(36(43)42-33(24-45-37(42)44)26-7-5-4-6-8-26)35(28-11-9-25(23-40)10-12-28)41-31-19-17-30(39)18-20-31/h4-20,32-35,41H,21-22,24H2,1-3H3
InChIKeyDOSBRYKYNJVCBS-UHFFFAOYSA-N
MW653.80 g/mol
LogP8.70
Rot. Bonds12

About 4-[1-(4-fluoroanilino)-5-(4-fluorophenyl)-2-(2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl)-5-trimethylsilyloxypentyl]benzonitrile

4-[1-(4-fluoroanilino)-5-(4-fluorophenyl)-2-(2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl)-5-trimethylsilyloxypentyl]benzonitrile (PubChem CID 18374577) has the molecular formula C37H37F2N3O4Si and a molecular weight of 653.80 g/mol. Its IUPAC name is 4-[1-(4-fluoroanilino)-5-(4-fluorophenyl)-2-(2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl)-5-trimethylsilyloxypentyl]benzonitrile.

Molecular Properties

Compound Name4-[1-(4-fluoroanilino)-5-(4-fluorophenyl)-2-(2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl)-5-trimethylsilyloxypentyl]benzonitrile
PubChem CID18374577
Molecular FormulaC37H37F2N3O4Si
Molecular Weight653.80 g/mol
Exact Mass653.25
IUPAC Name4-[1-(4-fluoroanilino)-5-(4-fluorophenyl)-2-(2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl)-5-trimethylsilyloxypentyl]benzonitrile
SMILESC[Si](C)(C)OC(CCC(C(=O)N1C(=O)OCC1c1ccccc1)C(Nc1ccc(F)cc1)c1ccc(C#N)cc1)c1ccc(F)cc1
InChIInChI=1S/C37H37F2N3O4Si/c1-47(2,3)46-34(27-13-15-29(38)16-14-27)22-21-32(36(43)42-33(24-45-37(42)44)26-7-5-4-6-8-26)35(28-11-9-25(23-40)10-12-28)41-31-19-17-30(39)18-20-31/h4-20,32-35,41H,21-22,24H2,1-3H3
InChIKeyDOSBRYKYNJVCBS-UHFFFAOYSA-N
XLogP8.70
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.80
LogP ≤ 58.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-fluoroanilino)-5-(4-fluorophenyl)-2-(2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl)-5-trimethylsilyloxypentyl]benzonitrile?
The IUPAC name of 4-[1-(4-fluoroanilino)-5-(4-fluorophenyl)-2-(2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl)-5-trimethylsilyloxypentyl]benzonitrile (CID 18374577) is 4-[1-(4-fluoroanilino)-5-(4-fluorophenyl)-2-(2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl)-5-trimethylsilyloxypentyl]benzonitrile.
What is the SMILES notation for 4-[1-(4-fluoroanilino)-5-(4-fluorophenyl)-2-(2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl)-5-trimethylsilyloxypentyl]benzonitrile?
The canonical SMILES for 4-[1-(4-fluoroanilino)-5-(4-fluorophenyl)-2-(2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl)-5-trimethylsilyloxypentyl]benzonitrile is C[Si](C)(C)OC(CCC(C(=O)N1C(=O)OCC1c1ccccc1)C(Nc1ccc(F)cc1)c1ccc(C#N)cc1)c1ccc(F)cc1.
What is the InChIKey of 4-[1-(4-fluoroanilino)-5-(4-fluorophenyl)-2-(2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl)-5-trimethylsilyloxypentyl]benzonitrile?
The InChIKey is DOSBRYKYNJVCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37F2N3O4Si/c1-47(2,3)46-34(27-13-15-29(38)16-14-27)22-21-32(36(43)42-33(24-45-37(42)44)26-7-5-4-6-8-26)35(28-11-9-25(23-40)10-12-28)41-31-19-17-30(39)18-20-31/h4-20,32-35,41H,21-22,24H2,1-3H3.
What are the key properties of 4-[1-(4-fluoroanilino)-5-(4-fluorophenyl)-2-(2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl)-5-trimethylsilyloxypentyl]benzonitrile?
4-[1-(4-fluoroanilino)-5-(4-fluorophenyl)-2-(2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl)-5-trimethylsilyloxypentyl]benzonitrile has a molecular weight of 653.80 g/mol, XLogP of 8.70, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-fluoroanilino)-5-(4-fluorophenyl)-2-(2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl)-5-trimethylsilyloxypentyl]benzonitrile is sourced from PubChem (CID 18374577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).