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

C19H14F6N2O2 — CID 126600563

IUPAC4-[(2R,5S)-5-(phenoxymethyl)-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2C[C@@H](COc3ccccc3)O[C@@H]2C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C19H14F6N2O2/c20-18(21,22)16-8-13(7-6-12(16)9-26)27-10-15(29-17(27)19(23,24)25)11-28-14-4-2-1-3-5-14/h1-8,15,17H,10-11H2/t15-,17+/m0/s1
InChIKeyOBDBBVWJENNQQE-DOTOQJQBSA-N
MW416.32 g/mol
LogP4.75
Rot. Bonds4

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

4-[(2R,5S)-5-(phenoxymethyl)-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 126600563) has the molecular formula C19H14F6N2O2 and a molecular weight of 416.32 g/mol. Its IUPAC name is 4-[(2R,5S)-5-(phenoxymethyl)-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(2R,5S)-5-(phenoxymethyl)-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID126600563
Molecular FormulaC19H14F6N2O2
Molecular Weight416.32 g/mol
Exact Mass416.10
IUPAC Name4-[(2R,5S)-5-(phenoxymethyl)-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2C[C@@H](COc3ccccc3)O[C@@H]2C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C19H14F6N2O2/c20-18(21,22)16-8-13(7-6-12(16)9-26)27-10-15(29-17(27)19(23,24)25)11-28-14-4-2-1-3-5-14/h1-8,15,17H,10-11H2/t15-,17+/m0/s1
InChIKeyOBDBBVWJENNQQE-DOTOQJQBSA-N
XLogP4.75
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.32
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2R,5R)-5-[(4-cyanophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
CID 126600419
2-(trifluoromethyl)-4-[2-(trifluoromethyl)-5-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-oxazolidin-3-yl]benzonitrile
CID 126600161
4-[5-[(4-methoxyphenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
CID 126600381
phenyl N-[4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]phenyl]carbamate
CID 140774850
4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]-3-fluorobenzonitrile
CID 126600284
[4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]phenyl]methylcarbamic acid
CID 126600638
[2-[4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]anilino]-2-oxoethyl]carbamic acid
CID 126600262
2-chloro-4-[(2S,5S)-5-[(4-cyanophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]benzonitrile
CID 126600329
4-[(2R,5S)-5-[(4-cyanophenyl)methoxymethyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
CID 126600407
[4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]-2-methylphenyl] carbamate
CID 151145043
2-amino-N-[4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]phenyl]-2,2-difluoroacetamide;2-fluoroacetic acid
CID 126613766
4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]-3-nitrobenzonitrile
CID 126600439

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,5S)-5-(phenoxymethyl)-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(2R,5S)-5-(phenoxymethyl)-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile (CID 126600563) is 4-[(2R,5S)-5-(phenoxymethyl)-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(2R,5S)-5-(phenoxymethyl)-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(2R,5S)-5-(phenoxymethyl)-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(N2C[C@@H](COc3ccccc3)O[C@@H]2C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 4-[(2R,5S)-5-(phenoxymethyl)-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is OBDBBVWJENNQQE-DOTOQJQBSA-N. The full InChI is InChI=1S/C19H14F6N2O2/c20-18(21,22)16-8-13(7-6-12(16)9-26)27-10-15(29-17(27)19(23,24)25)11-28-14-4-2-1-3-5-14/h1-8,15,17H,10-11H2/t15-,17+/m0/s1.
What are the key properties of 4-[(2R,5S)-5-(phenoxymethyl)-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile?
4-[(2R,5S)-5-(phenoxymethyl)-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 416.32 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,5S)-5-(phenoxymethyl)-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 126600563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).