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

C21H17F3N4O3 — CID 126611009

IUPAC4-[(2R,5S)-2-methyl-5-[[4-(1,3,4-oxadiazol-2-yl)phenoxy]methyl]-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
SMILESC[C@H]1O[C@H](COc2ccc(-c3nnco3)cc2)CN1c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C21H17F3N4O3/c1-13-28(16-5-2-15(9-25)19(8-16)21(22,23)24)10-18(31-13)11-29-17-6-3-14(4-7-17)20-27-26-12-30-20/h2-8,12-13,18H,10-11H2,1H3/t13-,18+/m1/s1
InChIKeyMEERDVMBUBNAKR-ACJLOTCBSA-N
MW430.39 g/mol
LogP4.26
Rot. Bonds5

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

4-[(2R,5S)-2-methyl-5-[[4-(1,3,4-oxadiazol-2-yl)phenoxy]methyl]-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 126611009) has the molecular formula C21H17F3N4O3 and a molecular weight of 430.39 g/mol. Its IUPAC name is 4-[(2R,5S)-2-methyl-5-[[4-(1,3,4-oxadiazol-2-yl)phenoxy]methyl]-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(2R,5S)-2-methyl-5-[[4-(1,3,4-oxadiazol-2-yl)phenoxy]methyl]-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID126611009
Molecular FormulaC21H17F3N4O3
Molecular Weight430.39 g/mol
Exact Mass430.13
IUPAC Name4-[(2R,5S)-2-methyl-5-[[4-(1,3,4-oxadiazol-2-yl)phenoxy]methyl]-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
SMILESC[C@H]1O[C@H](COc2ccc(-c3nnco3)cc2)CN1c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C21H17F3N4O3/c1-13-28(16-5-2-15(9-25)19(8-16)21(22,23)24)10-18(31-13)11-29-17-6-3-14(4-7-17)20-27-26-12-30-20/h2-8,12-13,18H,10-11H2,1H3/t13-,18+/m1/s1
InChIKeyMEERDVMBUBNAKR-ACJLOTCBSA-N
XLogP4.26
TPSA84.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.39
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[[(2S,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidin-5-yl]methoxy]phenyl]acetamide
CID 126611020
4-[(2R,5R)-5-ethyl-2-methyl-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
CID 126610996
4-[(2R,5R)-5-[(4-cyanophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
CID 126600419
4-[5-[(4-methoxyphenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
CID 126600381
2-(trifluoromethyl)-4-[2-(trifluoromethyl)-5-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-oxazolidin-3-yl]benzonitrile
CID 126600161
4-[(2R,5S)-5-[(2-chloro-4-nitrophenoxy)methyl]-2-methyl-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
CID 126611000
(2S)-N-[4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidin-5-yl]methoxy]phenyl]pyrrolidine-2-carboxamide
CID 126611039
4-[(2R,5S)-5-(phenoxymethyl)-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
CID 126600563
N-[2-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidin-5-yl]methoxy]-5-isocyanophenyl]acetamide
CID 149183793
[4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]-2-methylphenyl] carbamate
CID 151145043
[4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]phenyl]methylcarbamic acid
CID 126600638
2-chloro-4-[(2S,5S)-5-[(4-cyanophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]benzonitrile
CID 126600329

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,5S)-2-methyl-5-[[4-(1,3,4-oxadiazol-2-yl)phenoxy]methyl]-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(2R,5S)-2-methyl-5-[[4-(1,3,4-oxadiazol-2-yl)phenoxy]methyl]-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile (CID 126611009) is 4-[(2R,5S)-2-methyl-5-[[4-(1,3,4-oxadiazol-2-yl)phenoxy]methyl]-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(2R,5S)-2-methyl-5-[[4-(1,3,4-oxadiazol-2-yl)phenoxy]methyl]-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(2R,5S)-2-methyl-5-[[4-(1,3,4-oxadiazol-2-yl)phenoxy]methyl]-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile is C[C@H]1O[C@H](COc2ccc(-c3nnco3)cc2)CN1c1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-[(2R,5S)-2-methyl-5-[[4-(1,3,4-oxadiazol-2-yl)phenoxy]methyl]-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is MEERDVMBUBNAKR-ACJLOTCBSA-N. The full InChI is InChI=1S/C21H17F3N4O3/c1-13-28(16-5-2-15(9-25)19(8-16)21(22,23)24)10-18(31-13)11-29-17-6-3-14(4-7-17)20-27-26-12-30-20/h2-8,12-13,18H,10-11H2,1H3/t13-,18+/m1/s1.
What are the key properties of 4-[(2R,5S)-2-methyl-5-[[4-(1,3,4-oxadiazol-2-yl)phenoxy]methyl]-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile?
4-[(2R,5S)-2-methyl-5-[[4-(1,3,4-oxadiazol-2-yl)phenoxy]methyl]-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 430.39 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,5S)-2-methyl-5-[[4-(1,3,4-oxadiazol-2-yl)phenoxy]methyl]-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 126611009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).