4-[(5R)-2-oxo-5-(2,2,2-trifluoro-1-trimethylsilyloxyethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C17H18F6N2O2Si — CID 87281114

IUPAC4-[(5R)-2-oxo-5-(2,2,2-trifluoro-1-trimethylsilyloxyethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESC[Si](C)(C)OC([C@H]1CCC(=O)N1c1ccc(C#N)c(C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C17H18F6N2O2Si/c1-28(2,3)27-15(17(21,22)23)13-6-7-14(26)25(13)11-5-4-10(9-24)12(8-11)16(18,19)20/h4-5,8,13,15H,6-7H2,1-3H3/t13-,15?/m1/s1
InChIKeyDUGCWLFUNPBPQX-AFYYWNPRSA-N
MW424.42 g/mol
LogP4.85
Rot. Bonds4

About 4-[(5R)-2-oxo-5-(2,2,2-trifluoro-1-trimethylsilyloxyethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[(5R)-2-oxo-5-(2,2,2-trifluoro-1-trimethylsilyloxyethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 87281114) has the molecular formula C17H18F6N2O2Si and a molecular weight of 424.42 g/mol. Its IUPAC name is 4-[(5R)-2-oxo-5-(2,2,2-trifluoro-1-trimethylsilyloxyethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(5R)-2-oxo-5-(2,2,2-trifluoro-1-trimethylsilyloxyethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID87281114
Molecular FormulaC17H18F6N2O2Si
Molecular Weight424.42 g/mol
Exact Mass424.10
IUPAC Name4-[(5R)-2-oxo-5-(2,2,2-trifluoro-1-trimethylsilyloxyethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESC[Si](C)(C)OC([C@H]1CCC(=O)N1c1ccc(C#N)c(C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C17H18F6N2O2Si/c1-28(2,3)27-15(17(21,22)23)13-6-7-14(26)25(13)11-5-4-10(9-24)12(8-11)16(18,19)20/h4-5,8,13,15H,6-7H2,1-3H3/t13-,15?/m1/s1
InChIKeyDUGCWLFUNPBPQX-AFYYWNPRSA-N
XLogP4.85
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.42
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Androgen receptor modulators 1
CID 59556974
US9133182, Example 2
CID 56960699
US9133182, Example 1
CID 87223659
US9133182, Example 3
CID 87223802
US9133182, Example 4
CID 89755365
2-[2-[[Tert-butyl(dimethyl)silyl]oxymethyl]-5-oxopyrrolidin-1-yl]-4-fluorobenzonitrile
CID 21070038
4-[(5S)-2-oxo-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 56960700
3-methyl-4-[(5S)-2-oxo-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 56960701
3-methyl-4-[(5S)-2-oxo-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 56960702
2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxopyrrolidin-1-yl]-4-fluorobenzonitrile
CID 58777370
2-[(2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxopyrrolidin-1-yl]-4-fluorobenzonitrile
CID 58777380
4-[(2S,3R)-2-ethyl-3-hydroxy-5-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 59556874

Frequently Asked Questions

What is the IUPAC name of 4-[(5R)-2-oxo-5-(2,2,2-trifluoro-1-trimethylsilyloxyethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(5R)-2-oxo-5-(2,2,2-trifluoro-1-trimethylsilyloxyethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 87281114) is 4-[(5R)-2-oxo-5-(2,2,2-trifluoro-1-trimethylsilyloxyethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(5R)-2-oxo-5-(2,2,2-trifluoro-1-trimethylsilyloxyethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(5R)-2-oxo-5-(2,2,2-trifluoro-1-trimethylsilyloxyethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile is C[Si](C)(C)OC([C@H]1CCC(=O)N1c1ccc(C#N)c(C(F)(F)F)c1)C(F)(F)F.
What is the InChIKey of 4-[(5R)-2-oxo-5-(2,2,2-trifluoro-1-trimethylsilyloxyethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is DUGCWLFUNPBPQX-AFYYWNPRSA-N. The full InChI is InChI=1S/C17H18F6N2O2Si/c1-28(2,3)27-15(17(21,22)23)13-6-7-14(26)25(13)11-5-4-10(9-24)12(8-11)16(18,19)20/h4-5,8,13,15H,6-7H2,1-3H3/t13-,15?/m1/s1.
What are the key properties of 4-[(5R)-2-oxo-5-(2,2,2-trifluoro-1-trimethylsilyloxyethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[(5R)-2-oxo-5-(2,2,2-trifluoro-1-trimethylsilyloxyethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 424.42 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5R)-2-oxo-5-(2,2,2-trifluoro-1-trimethylsilyloxyethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 87281114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).