methyl 4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]benzoate

C21H16F6N2O4 — CID 126600351

IUPACmethyl 4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]benzoate
SMILESCOC(=O)c1ccc(OC[C@@H]2CN(c3ccc(C#N)c(C(F)(F)F)c3)[C@@H](C(F)(F)F)O2)cc1
InChIInChI=1S/C21H16F6N2O4/c1-31-18(30)12-3-6-15(7-4-12)32-11-16-10-29(19(33-16)21(25,26)27)14-5-2-13(9-28)17(8-14)20(22,23)24/h2-8,16,19H,10-11H2,1H3/t16-,19+/m0/s1
InChIKeyKEJXAVVCHQONTG-QFBILLFUSA-N
MW474.36 g/mol
LogP4.54
Rot. Bonds5

About methyl 4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]benzoate

methyl 4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]benzoate (PubChem CID 126600351) has the molecular formula C21H16F6N2O4 and a molecular weight of 474.36 g/mol. Its IUPAC name is methyl 4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]benzoate
PubChem CID126600351
Molecular FormulaC21H16F6N2O4
Molecular Weight474.36 g/mol
Exact Mass474.10
IUPAC Namemethyl 4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]benzoate
SMILESCOC(=O)c1ccc(OC[C@@H]2CN(c3ccc(C#N)c(C(F)(F)F)c3)[C@@H](C(F)(F)F)O2)cc1
InChIInChI=1S/C21H16F6N2O4/c1-31-18(30)12-3-6-15(7-4-12)32-11-16-10-29(19(33-16)21(25,26)27)14-5-2-13(9-28)17(8-14)20(22,23)24/h2-8,16,19H,10-11H2,1H3/t16-,19+/m0/s1
InChIKeyKEJXAVVCHQONTG-QFBILLFUSA-N
XLogP4.54
TPSA71.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.36
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

CID 44529168
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CID 90655092
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CID 126600158
CID 126600158
CID 126600191
CID 126600191
CID 126600415
CID 126600415
CID 126600576
CID 126600576
CID 126621187
CID 126621187
CID 139267920
CID 139267920
CID 126600168
CID 126600168
CID 16807256
CID 16807256
CID 16807257
CID 16807257
CID 11503996
CID 11503996

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]benzoate?
The IUPAC name of methyl 4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]benzoate (CID 126600351) is methyl 4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]benzoate.
What is the SMILES notation for methyl 4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]benzoate?
The canonical SMILES for methyl 4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]benzoate is COC(=O)c1ccc(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 methyl 4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]benzoate?
The InChIKey is KEJXAVVCHQONTG-QFBILLFUSA-N. The full InChI is InChI=1S/C21H16F6N2O4/c1-31-18(30)12-3-6-15(7-4-12)32-11-16-10-29(19(33-16)21(25,26)27)14-5-2-13(9-28)17(8-14)20(22,23)24/h2-8,16,19H,10-11H2,1H3/t16-,19+/m0/s1.
What are the key properties of methyl 4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]benzoate?
methyl 4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]benzoate has a molecular weight of 474.36 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]benzoate is sourced from PubChem (CID 126600351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).