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

C20H16F6N2O3 — CID 126600158

IUPAC4-[(2R,5S)-5-[(3-methoxyphenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
SMILESCOc1cccc(OC[C@@H]2CN(c3ccc(C#N)c(C(F)(F)F)c3)[C@@H](C(F)(F)F)O2)c1
InChIInChI=1S/C20H16F6N2O3/c1-29-14-3-2-4-15(8-14)30-11-16-10-28(18(31-16)20(24,25)26)13-6-5-12(9-27)17(7-13)19(21,22)23/h2-8,16,18H,10-11H2,1H3/t16-,18+/m0/s1
InChIKeySRLFSFKUNRQJAQ-FUHWJXTLSA-N
MW446.35 g/mol
LogP4.76
Rot. Bonds5

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

4-[(2R,5S)-5-[(3-methoxyphenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 126600158) has the molecular formula C20H16F6N2O3 and a molecular weight of 446.35 g/mol. Its IUPAC name is 4-[(2R,5S)-5-[(3-methoxyphenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(2R,5S)-5-[(3-methoxyphenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID126600158
Molecular FormulaC20H16F6N2O3
Molecular Weight446.35 g/mol
Exact Mass446.11
IUPAC Name4-[(2R,5S)-5-[(3-methoxyphenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
SMILESCOc1cccc(OC[C@@H]2CN(c3ccc(C#N)c(C(F)(F)F)c3)[C@@H](C(F)(F)F)O2)c1
InChIInChI=1S/C20H16F6N2O3/c1-29-14-3-2-4-15(8-14)30-11-16-10-28(18(31-16)20(24,25)26)13-6-5-12(9-27)17(7-13)19(21,22)23/h2-8,16,18H,10-11H2,1H3/t16-,18+/m0/s1
InChIKeySRLFSFKUNRQJAQ-FUHWJXTLSA-N
XLogP4.76
TPSA54.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.35
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R,5S)-5-[(3-methoxyphenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(2R,5S)-5-[(3-methoxyphenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile (CID 126600158) is 4-[(2R,5S)-5-[(3-methoxyphenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(2R,5S)-5-[(3-methoxyphenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(2R,5S)-5-[(3-methoxyphenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile is COc1cccc(OC[C@@H]2CN(c3ccc(C#N)c(C(F)(F)F)c3)[C@@H](C(F)(F)F)O2)c1.
What is the InChIKey of 4-[(2R,5S)-5-[(3-methoxyphenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is SRLFSFKUNRQJAQ-FUHWJXTLSA-N. The full InChI is InChI=1S/C20H16F6N2O3/c1-29-14-3-2-4-15(8-14)30-11-16-10-28(18(31-16)20(24,25)26)13-6-5-12(9-27)17(7-13)19(21,22)23/h2-8,16,18H,10-11H2,1H3/t16-,18+/m0/s1.
What are the key properties of 4-[(2R,5S)-5-[(3-methoxyphenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile?
4-[(2R,5S)-5-[(3-methoxyphenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 446.35 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,5S)-5-[(3-methoxyphenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 126600158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).