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

C18H20F6N2O2Si — CID 88564318

IUPAC3-methyl-4-[(5R)-2-oxo-5-(2,2,2-trifluoro-1-trimethylsilyloxyethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCc1c(N2C(=O)CC[C@@H]2C(O[Si](C)(C)C)C(F)(F)F)ccc(C#N)c1C(F)(F)F
InChIInChI=1S/C18H20F6N2O2Si/c1-10-12(6-5-11(9-25)15(10)17(19,20)21)26-13(7-8-14(26)27)16(18(22,23)24)28-29(2,3)4/h5-6,13,16H,7-8H2,1-4H3/t13-,16?/m1/s1
InChIKeyQQFXBSUTSLZQJQ-JBZHPUCOSA-N
MW438.44 g/mol
LogP5.16
Rot. Bonds4

About 3-methyl-4-[(5R)-2-oxo-5-(2,2,2-trifluoro-1-trimethylsilyloxyethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile

3-methyl-4-[(5R)-2-oxo-5-(2,2,2-trifluoro-1-trimethylsilyloxyethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 88564318) has the molecular formula C18H20F6N2O2Si and a molecular weight of 438.44 g/mol. Its IUPAC name is 3-methyl-4-[(5R)-2-oxo-5-(2,2,2-trifluoro-1-trimethylsilyloxyethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-methyl-4-[(5R)-2-oxo-5-(2,2,2-trifluoro-1-trimethylsilyloxyethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID88564318
Molecular FormulaC18H20F6N2O2Si
Molecular Weight438.44 g/mol
Exact Mass438.12
IUPAC Name3-methyl-4-[(5R)-2-oxo-5-(2,2,2-trifluoro-1-trimethylsilyloxyethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCc1c(N2C(=O)CC[C@@H]2C(O[Si](C)(C)C)C(F)(F)F)ccc(C#N)c1C(F)(F)F
InChIInChI=1S/C18H20F6N2O2Si/c1-10-12(6-5-11(9-25)15(10)17(19,20)21)26-13(7-8-14(26)27)16(18(22,23)24)28-29(2,3)4/h5-6,13,16H,7-8H2,1-4H3/t13-,16?/m1/s1
InChIKeyQQFXBSUTSLZQJQ-JBZHPUCOSA-N
XLogP5.16
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.44
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-methyl-4-[(5R)-2-oxo-5-(2,2,2-trifluoro-1-trimethylsilyloxyethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)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 3-methyl-4-[(5R)-2-oxo-5-(2,2,2-trifluoro-1-trimethylsilyloxyethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-methyl-4-[(5R)-2-oxo-5-(2,2,2-trifluoro-1-trimethylsilyloxyethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 88564318) is 3-methyl-4-[(5R)-2-oxo-5-(2,2,2-trifluoro-1-trimethylsilyloxyethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-methyl-4-[(5R)-2-oxo-5-(2,2,2-trifluoro-1-trimethylsilyloxyethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-methyl-4-[(5R)-2-oxo-5-(2,2,2-trifluoro-1-trimethylsilyloxyethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile is Cc1c(N2C(=O)CC[C@@H]2C(O[Si](C)(C)C)C(F)(F)F)ccc(C#N)c1C(F)(F)F.
What is the InChIKey of 3-methyl-4-[(5R)-2-oxo-5-(2,2,2-trifluoro-1-trimethylsilyloxyethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is QQFXBSUTSLZQJQ-JBZHPUCOSA-N. The full InChI is InChI=1S/C18H20F6N2O2Si/c1-10-12(6-5-11(9-25)15(10)17(19,20)21)26-13(7-8-14(26)27)16(18(22,23)24)28-29(2,3)4/h5-6,13,16H,7-8H2,1-4H3/t13-,16?/m1/s1.
What are the key properties of 3-methyl-4-[(5R)-2-oxo-5-(2,2,2-trifluoro-1-trimethylsilyloxyethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
3-methyl-4-[(5R)-2-oxo-5-(2,2,2-trifluoro-1-trimethylsilyloxyethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 438.44 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(5R)-2-oxo-5-(2,2,2-trifluoro-1-trimethylsilyloxyethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 88564318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).