4-[(2S,3S,5R)-3-hydroxy-2,3,5-trimethylpyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C15H17F3N2O — CID 59273070

IUPAC4-[(2S,3S,5R)-3-hydroxy-2,3,5-trimethylpyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESC[C@@H]1C[C@](C)(O)[C@H](C)N1c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C15H17F3N2O/c1-9-7-14(3,21)10(2)20(9)12-5-4-11(8-19)13(6-12)15(16,17)18/h4-6,9-10,21H,7H2,1-3H3/t9-,10+,14+/m1/s1
InChIKeyKIQVJHVXSSGLLT-BFVZDQMLSA-N
MW298.31 g/mol
LogP3.32
Rot. Bonds1

About 4-[(2S,3S,5R)-3-hydroxy-2,3,5-trimethylpyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[(2S,3S,5R)-3-hydroxy-2,3,5-trimethylpyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 59273070) has the molecular formula C15H17F3N2O and a molecular weight of 298.31 g/mol. Its IUPAC name is 4-[(2S,3S,5R)-3-hydroxy-2,3,5-trimethylpyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(2S,3S,5R)-3-hydroxy-2,3,5-trimethylpyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID59273070
Molecular FormulaC15H17F3N2O
Molecular Weight298.31 g/mol
Exact Mass298.13
IUPAC Name4-[(2S,3S,5R)-3-hydroxy-2,3,5-trimethylpyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESC[C@@H]1C[C@](C)(O)[C@H](C)N1c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C15H17F3N2O/c1-9-7-14(3,21)10(2)20(9)12-5-4-11(8-19)13(6-12)15(16,17)18/h4-6,9-10,21H,7H2,1-3H3/t9-,10+,14+/m1/s1
InChIKeyKIQVJHVXSSGLLT-BFVZDQMLSA-N
XLogP3.32
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(2S,3S,5R)-3-hydroxy-2,3,5-trimethylpyrrolidin-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 4-[(2S,3S,5R)-3-hydroxy-2,3,5-trimethylpyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(2S,3S,5R)-3-hydroxy-2,3,5-trimethylpyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 59273070) is 4-[(2S,3S,5R)-3-hydroxy-2,3,5-trimethylpyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(2S,3S,5R)-3-hydroxy-2,3,5-trimethylpyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(2S,3S,5R)-3-hydroxy-2,3,5-trimethylpyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile is C[C@@H]1C[C@](C)(O)[C@H](C)N1c1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-[(2S,3S,5R)-3-hydroxy-2,3,5-trimethylpyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is KIQVJHVXSSGLLT-BFVZDQMLSA-N. The full InChI is InChI=1S/C15H17F3N2O/c1-9-7-14(3,21)10(2)20(9)12-5-4-11(8-19)13(6-12)15(16,17)18/h4-6,9-10,21H,7H2,1-3H3/t9-,10+,14+/m1/s1.
What are the key properties of 4-[(2S,3S,5R)-3-hydroxy-2,3,5-trimethylpyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[(2S,3S,5R)-3-hydroxy-2,3,5-trimethylpyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 298.31 g/mol, XLogP of 3.32, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3S,5R)-3-hydroxy-2,3,5-trimethylpyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 59273070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).