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

C14H10F6N2O3 — CID 56960979

IUPAC4-[(4S,5S)-5-methyl-2-oxo-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
SMILESC[C@@H]1OC(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)[C@H]1[C@@H](O)C(F)(F)F
InChIInChI=1S/C14H10F6N2O3/c1-6-10(11(23)14(18,19)20)22(12(24)25-6)8-3-2-7(5-21)9(4-8)13(15,16)17/h2-4,6,10-11,23H,1H3/t6-,10+,11+/m0/s1
InChIKeyCGPSIOMHVIIIGV-MQOMDTIOSA-N
MW368.23 g/mol
LogP3.21
Rot. Bonds2

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

4-[(4S,5S)-5-methyl-2-oxo-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 56960979) has the molecular formula C14H10F6N2O3 and a molecular weight of 368.23 g/mol. Its IUPAC name is 4-[(4S,5S)-5-methyl-2-oxo-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(4S,5S)-5-methyl-2-oxo-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID56960979
Molecular FormulaC14H10F6N2O3
Molecular Weight368.23 g/mol
Exact Mass368.06
IUPAC Name4-[(4S,5S)-5-methyl-2-oxo-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
SMILESC[C@@H]1OC(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)[C@H]1[C@@H](O)C(F)(F)F
InChIInChI=1S/C14H10F6N2O3/c1-6-10(11(23)14(18,19)20)22(12(24)25-6)8-3-2-7(5-21)9(4-8)13(15,16)17/h2-4,6,10-11,23H,1H3/t6-,10+,11+/m0/s1
InChIKeyCGPSIOMHVIIIGV-MQOMDTIOSA-N
XLogP3.21
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.23
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4S,5S)-5-methyl-2-oxo-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(4S,5S)-5-methyl-2-oxo-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile (CID 56960979) is 4-[(4S,5S)-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 4-[(4S,5S)-5-methyl-2-oxo-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(4S,5S)-5-methyl-2-oxo-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile is C[C@@H]1OC(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)[C@H]1[C@@H](O)C(F)(F)F.
What is the InChIKey of 4-[(4S,5S)-5-methyl-2-oxo-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is CGPSIOMHVIIIGV-MQOMDTIOSA-N. The full InChI is InChI=1S/C14H10F6N2O3/c1-6-10(11(23)14(18,19)20)22(12(24)25-6)8-3-2-7(5-21)9(4-8)13(15,16)17/h2-4,6,10-11,23H,1H3/t6-,10+,11+/m0/s1.
What are the key properties of 4-[(4S,5S)-5-methyl-2-oxo-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile?
4-[(4S,5S)-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 368.23 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S,5S)-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 56960979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).