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

C15H12F6N2O3 — CID 56958982

IUPAC3-methyl-4-[(4S,5R)-5-methyl-2-oxo-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
SMILESCc1c(N2C(=O)O[C@H](C)[C@@H]2[C@@H](O)C(F)(F)F)ccc(C#N)c1C(F)(F)F
InChIInChI=1S/C15H12F6N2O3/c1-6-9(4-3-8(5-22)10(6)14(16,17)18)23-11(7(2)26-13(23)25)12(24)15(19,20)21/h3-4,7,11-12,24H,1-2H3/t7-,11-,12-/m1/s1
InChIKeyCDCCUYIGQVCZGD-NZXMKCKXSA-N
MW382.26 g/mol
LogP3.52
Rot. Bonds2

About 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

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 (PubChem CID 56958982) has the molecular formula C15H12F6N2O3 and a molecular weight of 382.26 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-methyl-4-[(4S,5R)-5-methyl-2-oxo-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID56958982
Molecular FormulaC15H12F6N2O3
Molecular Weight382.26 g/mol
Exact Mass382.08
IUPAC Name3-methyl-4-[(4S,5R)-5-methyl-2-oxo-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
SMILESCc1c(N2C(=O)O[C@H](C)[C@@H]2[C@@H](O)C(F)(F)F)ccc(C#N)c1C(F)(F)F
InChIInChI=1S/C15H12F6N2O3/c1-6-9(4-3-8(5-22)10(6)14(16,17)18)23-11(7(2)26-13(23)25)12(24)15(19,20)21/h3-4,7,11-12,24H,1-2H3/t7-,11-,12-/m1/s1
InChIKeyCDCCUYIGQVCZGD-NZXMKCKXSA-N
XLogP3.52
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.26
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(N2C(=O)O[C@H](C)[C@@H]2[C@@H](O)C(F)(F)F)ccc(C#N)c1C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is CDCCUYIGQVCZGD-NZXMKCKXSA-N. The full InChI is InChI=1S/C15H12F6N2O3/c1-6-9(4-3-8(5-22)10(6)14(16,17)18)23-11(7(2)26-13(23)25)12(24)15(19,20)21/h3-4,7,11-12,24H,1-2H3/t7-,11-,12-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 382.26 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 56958982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).