2-chloro-4-[(4R,5S)-5-methyl-2-oxo-4-(2,2,2-trifluoro-1-trimethylsilyloxyethyl)-1,3-oxazolidin-3-yl]benzonitrile

C16H18ClF3N2O3Si — CID 67130082

IUPAC2-chloro-4-[(4R,5S)-5-methyl-2-oxo-4-(2,2,2-trifluoro-1-trimethylsilyloxyethyl)-1,3-oxazolidin-3-yl]benzonitrile
SMILESC[C@@H]1OC(=O)N(c2ccc(C#N)c(Cl)c2)[C@H]1C(O[Si](C)(C)C)C(F)(F)F
InChIInChI=1S/C16H18ClF3N2O3Si/c1-9-13(14(16(18,19)20)25-26(2,3)4)22(15(23)24-9)11-6-5-10(8-21)12(17)7-11/h5-7,9,13-14H,1-4H3/t9-,13+,14?/m0/s1
InChIKeyHFLMBYNECXPLDU-MHFOSTPTSA-N
MW406.86 g/mol
LogP4.71
Rot. Bonds4

About 2-chloro-4-[(4R,5S)-5-methyl-2-oxo-4-(2,2,2-trifluoro-1-trimethylsilyloxyethyl)-1,3-oxazolidin-3-yl]benzonitrile

2-chloro-4-[(4R,5S)-5-methyl-2-oxo-4-(2,2,2-trifluoro-1-trimethylsilyloxyethyl)-1,3-oxazolidin-3-yl]benzonitrile (PubChem CID 67130082) has the molecular formula C16H18ClF3N2O3Si and a molecular weight of 406.86 g/mol. Its IUPAC name is 2-chloro-4-[(4R,5S)-5-methyl-2-oxo-4-(2,2,2-trifluoro-1-trimethylsilyloxyethyl)-1,3-oxazolidin-3-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(4R,5S)-5-methyl-2-oxo-4-(2,2,2-trifluoro-1-trimethylsilyloxyethyl)-1,3-oxazolidin-3-yl]benzonitrile
PubChem CID67130082
Molecular FormulaC16H18ClF3N2O3Si
Molecular Weight406.86 g/mol
Exact Mass406.07
IUPAC Name2-chloro-4-[(4R,5S)-5-methyl-2-oxo-4-(2,2,2-trifluoro-1-trimethylsilyloxyethyl)-1,3-oxazolidin-3-yl]benzonitrile
SMILESC[C@@H]1OC(=O)N(c2ccc(C#N)c(Cl)c2)[C@H]1C(O[Si](C)(C)C)C(F)(F)F
InChIInChI=1S/C16H18ClF3N2O3Si/c1-9-13(14(16(18,19)20)25-26(2,3)4)22(15(23)24-9)11-6-5-10(8-21)12(17)7-11/h5-7,9,13-14H,1-4H3/t9-,13+,14?/m0/s1
InChIKeyHFLMBYNECXPLDU-MHFOSTPTSA-N
XLogP4.71
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.86
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-[(4S,5R)-5-methyl-2-oxo-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]benzonitrile
CID 56959126
2-chloro-4-[2-oxo-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]benzonitrile
CID 67130087
2-chloro-4-[(4R)-2-oxo-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]benzonitrile
CID 56960838
2-chloro-4-[(4S)-2-oxo-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]benzonitrile
CID 56960839
2-chloro-3-methyl-4-[(4S,5R)-5-methyl-2-oxo-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]benzonitrile
CID 56960844
(4S,5S)-3-(3-chloro-4-isocyanophenyl)-4-[(1S)-1-hydroxyethyl]-5-methyl-1,3-oxazolidin-2-one;(4S,5S)-3-(3-chloro-4-isocyanophenyl)-4-[(1R)-1-hydroxyethyl]-5-methyl-1,3-oxazolidin-2-one;(4R,5S)-3-(3-chloro-4-isocyanophenyl)-5-methyl-4-(1-trimethylsilyloxyethyl)-1,3-oxazolidin-2-one
CID 158926014
4-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxopyrrolidin-1-yl]-2-chlorobenzonitrile
CID 59556891
2-chloro-4-[(5R)-2-oxo-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]benzonitrile
CID 66981111
3-methyl-4-[(4S,5R)-5-methyl-2-oxo-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
CID 56958982
2-chloro-4-[(6S)-6-methyl-4,7-dioxo-5-azaspiro[2.4]heptan-5-yl]benzonitrile
CID 59556910
2-chloro-4-(5-ethyl-3,3-dimethyl-2,4-dioxopyrrolidin-1-yl)benzonitrile
CID 59557016
2-chloro-4-(2-methyl-2,3-dihydroindol-1-yl)benzonitrile
CID 55194409

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(4R,5S)-5-methyl-2-oxo-4-(2,2,2-trifluoro-1-trimethylsilyloxyethyl)-1,3-oxazolidin-3-yl]benzonitrile?
The IUPAC name of 2-chloro-4-[(4R,5S)-5-methyl-2-oxo-4-(2,2,2-trifluoro-1-trimethylsilyloxyethyl)-1,3-oxazolidin-3-yl]benzonitrile (CID 67130082) is 2-chloro-4-[(4R,5S)-5-methyl-2-oxo-4-(2,2,2-trifluoro-1-trimethylsilyloxyethyl)-1,3-oxazolidin-3-yl]benzonitrile.
What is the SMILES notation for 2-chloro-4-[(4R,5S)-5-methyl-2-oxo-4-(2,2,2-trifluoro-1-trimethylsilyloxyethyl)-1,3-oxazolidin-3-yl]benzonitrile?
The canonical SMILES for 2-chloro-4-[(4R,5S)-5-methyl-2-oxo-4-(2,2,2-trifluoro-1-trimethylsilyloxyethyl)-1,3-oxazolidin-3-yl]benzonitrile is C[C@@H]1OC(=O)N(c2ccc(C#N)c(Cl)c2)[C@H]1C(O[Si](C)(C)C)C(F)(F)F.
What is the InChIKey of 2-chloro-4-[(4R,5S)-5-methyl-2-oxo-4-(2,2,2-trifluoro-1-trimethylsilyloxyethyl)-1,3-oxazolidin-3-yl]benzonitrile?
The InChIKey is HFLMBYNECXPLDU-MHFOSTPTSA-N. The full InChI is InChI=1S/C16H18ClF3N2O3Si/c1-9-13(14(16(18,19)20)25-26(2,3)4)22(15(23)24-9)11-6-5-10(8-21)12(17)7-11/h5-7,9,13-14H,1-4H3/t9-,13+,14?/m0/s1.
What are the key properties of 2-chloro-4-[(4R,5S)-5-methyl-2-oxo-4-(2,2,2-trifluoro-1-trimethylsilyloxyethyl)-1,3-oxazolidin-3-yl]benzonitrile?
2-chloro-4-[(4R,5S)-5-methyl-2-oxo-4-(2,2,2-trifluoro-1-trimethylsilyloxyethyl)-1,3-oxazolidin-3-yl]benzonitrile has a molecular weight of 406.86 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(4R,5S)-5-methyl-2-oxo-4-(2,2,2-trifluoro-1-trimethylsilyloxyethyl)-1,3-oxazolidin-3-yl]benzonitrile is sourced from PubChem (CID 67130082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).