4-[[5-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)-1-(4-methoxyphenyl)-2-(2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl)pentyl]amino]benzonitrile

C41H46FN3O5Si — CID 142671011

IUPAC4-[[5-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)-1-(4-methoxyphenyl)-2-(2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl)pentyl]amino]benzonitrile
SMILESCOc1ccc(C(Nc2ccc(C#N)cc2)C(C(=O)N2C(=O)OCC2c2ccccc2)C(CCO[Si](C)(C)C(C)(C)C)c2ccc(F)cc2)cc1
InChIInChI=1S/C41H46FN3O5Si/c1-41(2,3)51(5,6)50-25-24-35(29-14-18-32(42)19-15-29)37(39(46)45-36(27-49-40(45)47)30-10-8-7-9-11-30)38(31-16-22-34(48-4)23-17-31)44-33-20-12-28(26-43)13-21-33/h7-23,35-38,44H,24-25,27H2,1-6H3
InChIKeyPOKLICBUWJVYQI-UHFFFAOYSA-N
MW707.92 g/mol
LogP9.39
Rot. Bonds13

About 4-[[5-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)-1-(4-methoxyphenyl)-2-(2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl)pentyl]amino]benzonitrile

4-[[5-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)-1-(4-methoxyphenyl)-2-(2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl)pentyl]amino]benzonitrile (PubChem CID 142671011) has the molecular formula C41H46FN3O5Si and a molecular weight of 707.92 g/mol. Its IUPAC name is 4-[[5-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)-1-(4-methoxyphenyl)-2-(2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl)pentyl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[5-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)-1-(4-methoxyphenyl)-2-(2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl)pentyl]amino]benzonitrile
PubChem CID142671011
Molecular FormulaC41H46FN3O5Si
Molecular Weight707.92 g/mol
Exact Mass707.32
IUPAC Name4-[[5-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)-1-(4-methoxyphenyl)-2-(2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl)pentyl]amino]benzonitrile
SMILESCOc1ccc(C(Nc2ccc(C#N)cc2)C(C(=O)N2C(=O)OCC2c2ccccc2)C(CCO[Si](C)(C)C(C)(C)C)c2ccc(F)cc2)cc1
InChIInChI=1S/C41H46FN3O5Si/c1-41(2,3)51(5,6)50-25-24-35(29-14-18-32(42)19-15-29)37(39(46)45-36(27-49-40(45)47)30-10-8-7-9-11-30)38(31-16-22-34(48-4)23-17-31)44-33-20-12-28(26-43)13-21-33/h7-23,35-38,44H,24-25,27H2,1-6H3
InChIKeyPOKLICBUWJVYQI-UHFFFAOYSA-N
XLogP9.39
TPSA100.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.92
LogP ≤ 59.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[1-(4-fluoroanilino)-5-(4-fluorophenyl)-2-(2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl)-5-trimethylsilyloxypentyl]benzonitrile
CID 18374577
[4-[[5-[tert-butyl(dimethyl)silyl]oxy-5-(4-fluorophenyl)-1-(4-methoxyphenyl)-2-(2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl)pentyl]amino]phenyl]methylcarbamic acid
CID 68837162
(4R)-3-[(2S,5S)-2-[(R)-(4-fluoroanilino)-(4-trimethylsilyloxyphenyl)methyl]-5-(4-fluorophenyl)-5-trimethylsilyloxypentanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 124633394
(4S)-3-[(2S,5R)-2-[(R)-(4-fluoroanilino)-(4-trimethylsilyloxyphenyl)methyl]-5-(4-fluorophenyl)-5-trimethylsilyloxypentanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 124931411
(4S)-3-[(2R,5S)-2-[(S)-(4-aminophenyl)-(4-fluoroanilino)methyl]-5-(4-fluorophenyl)-5-trimethylsilyloxypentanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 88993087
3-[2-[(4-fluoroanilino)-(4-methylphenyl)methyl]-5-(4-fluorophenyl)hexanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 21035795
(4S)-3-[(2R,5S)-5-(4-fluorophenyl)-2-[(S)-(4-iodoanilino)-(4-trimethylsilyloxyphenyl)methyl]-5-trimethylsilyloxypentanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 139094573
(4S)-3-[(3S)-3-(4-fluoroanilino)-3-(4-phenylmethoxyphenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 139492193
(4S)-4-phenyl-3-[4,4,4-trifluoro-3-(4-methoxyphenyl)butanoyl]-1,3-oxazolidin-2-one
CID 15472864
(4S)-3-[(2R,5R)-2-[(S)-[2-butoxy-4-(butoxymethyl)phenyl]-(4-fluoroanilino)methyl]-5-(4-fluorophenyl)-7-[hydroxy(dimethyl)silyl]-7-methyloctanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 71052206
(4R)-3-[(3S)-3-(4-fluorophenyl)butanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 59063674
(4S)-3-[(2R,3S)-2-bromo-3-(4-tert-butylphenyl)-3-hydroxypropanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 15655656

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)-1-(4-methoxyphenyl)-2-(2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl)pentyl]amino]benzonitrile?
The IUPAC name of 4-[[5-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)-1-(4-methoxyphenyl)-2-(2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl)pentyl]amino]benzonitrile (CID 142671011) is 4-[[5-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)-1-(4-methoxyphenyl)-2-(2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl)pentyl]amino]benzonitrile.
What is the SMILES notation for 4-[[5-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)-1-(4-methoxyphenyl)-2-(2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl)pentyl]amino]benzonitrile?
The canonical SMILES for 4-[[5-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)-1-(4-methoxyphenyl)-2-(2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl)pentyl]amino]benzonitrile is COc1ccc(C(Nc2ccc(C#N)cc2)C(C(=O)N2C(=O)OCC2c2ccccc2)C(CCO[Si](C)(C)C(C)(C)C)c2ccc(F)cc2)cc1.
What is the InChIKey of 4-[[5-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)-1-(4-methoxyphenyl)-2-(2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl)pentyl]amino]benzonitrile?
The InChIKey is POKLICBUWJVYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46FN3O5Si/c1-41(2,3)51(5,6)50-25-24-35(29-14-18-32(42)19-15-29)37(39(46)45-36(27-49-40(45)47)30-10-8-7-9-11-30)38(31-16-22-34(48-4)23-17-31)44-33-20-12-28(26-43)13-21-33/h7-23,35-38,44H,24-25,27H2,1-6H3.
What are the key properties of 4-[[5-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)-1-(4-methoxyphenyl)-2-(2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl)pentyl]amino]benzonitrile?
4-[[5-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)-1-(4-methoxyphenyl)-2-(2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl)pentyl]amino]benzonitrile has a molecular weight of 707.92 g/mol, XLogP of 9.39, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)-1-(4-methoxyphenyl)-2-(2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl)pentyl]amino]benzonitrile is sourced from PubChem (CID 142671011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).