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

C20H13F6N3O2 — CID 126600419

IUPAC4-[(2R,5R)-5-[(4-cyanophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(OC[C@H]2CN(c3ccc(C#N)c(C(F)(F)F)c3)[C@@H](C(F)(F)F)O2)cc1
InChIInChI=1S/C20H13F6N3O2/c21-19(22,23)17-7-14(4-3-13(17)9-28)29-10-16(31-18(29)20(24,25)26)11-30-15-5-1-12(8-27)2-6-15/h1-7,16,18H,10-11H2/t16-,18-/m1/s1
InChIKeyUMERJQJDKFUZEY-SJLPKXTDSA-N
MW441.33 g/mol
LogP4.62
Rot. Bonds4

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

4-[(2R,5R)-5-[(4-cyanophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 126600419) has the molecular formula C20H13F6N3O2 and a molecular weight of 441.33 g/mol. Its IUPAC name is 4-[(2R,5R)-5-[(4-cyanophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(2R,5R)-5-[(4-cyanophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID126600419
Molecular FormulaC20H13F6N3O2
Molecular Weight441.33 g/mol
Exact Mass441.09
IUPAC Name4-[(2R,5R)-5-[(4-cyanophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(OC[C@H]2CN(c3ccc(C#N)c(C(F)(F)F)c3)[C@@H](C(F)(F)F)O2)cc1
InChIInChI=1S/C20H13F6N3O2/c21-19(22,23)17-7-14(4-3-13(17)9-28)29-10-16(31-18(29)20(24,25)26)11-30-15-5-1-12(8-27)2-6-15/h1-7,16,18H,10-11H2/t16-,18-/m1/s1
InChIKeyUMERJQJDKFUZEY-SJLPKXTDSA-N
XLogP4.62
TPSA69.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.33
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
4-[(2R,5S)-5-(phenoxymethyl)-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
CID 126600563
2-chloro-4-[(2S,5S)-5-[(4-cyanophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]benzonitrile
CID 126600329
4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]-3-fluorobenzonitrile
CID 126600284
4-[(2R,5S)-5-[(4-cyanophenyl)methoxymethyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
CID 126600407
[4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]phenyl]methylcarbamic acid
CID 126600638
4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]-3-nitrobenzonitrile
CID 126600439
[4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]-2-methylphenyl] carbamate
CID 151145043
[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
phenyl N-[4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]phenyl]carbamate
CID 140774850
4-[[3-(3-methyl-4-nitrophenyl)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]benzonitrile
CID 126600634

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,5R)-5-[(4-cyanophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(2R,5R)-5-[(4-cyanophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile (CID 126600419) is 4-[(2R,5R)-5-[(4-cyanophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(2R,5R)-5-[(4-cyanophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(2R,5R)-5-[(4-cyanophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(OC[C@H]2CN(c3ccc(C#N)c(C(F)(F)F)c3)[C@@H](C(F)(F)F)O2)cc1.
What is the InChIKey of 4-[(2R,5R)-5-[(4-cyanophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is UMERJQJDKFUZEY-SJLPKXTDSA-N. The full InChI is InChI=1S/C20H13F6N3O2/c21-19(22,23)17-7-14(4-3-13(17)9-28)29-10-16(31-18(29)20(24,25)26)11-30-15-5-1-12(8-27)2-6-15/h1-7,16,18H,10-11H2/t16-,18-/m1/s1.
What are the key properties of 4-[(2R,5R)-5-[(4-cyanophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile?
4-[(2R,5R)-5-[(4-cyanophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 441.33 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,5R)-5-[(4-cyanophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 126600419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).