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

C21H17F6N3O3 — CID 126600576

IUPAC4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]-N-methylbenzamide
SMILESCNC(=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/C21H17F6N3O3/c1-29-18(31)12-3-6-15(7-4-12)32-11-16-10-30(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,(H,29,31)/t16-,19+/m0/s1
InChIKeyRSEBOMDJKJFBCR-QFBILLFUSA-N
MW473.37 g/mol
LogP4.11
Rot. Bonds5

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

4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]-N-methylbenzamide (PubChem CID 126600576) has the molecular formula C21H17F6N3O3 and a molecular weight of 473.37 g/mol. Its IUPAC name is 4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]-N-methylbenzamide
PubChem CID126600576
Molecular FormulaC21H17F6N3O3
Molecular Weight473.37 g/mol
Exact Mass473.12
IUPAC Name4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]-N-methylbenzamide
SMILESCNC(=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/C21H17F6N3O3/c1-29-18(31)12-3-6-15(7-4-12)32-11-16-10-30(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,(H,29,31)/t16-,19+/m0/s1
InChIKeyRSEBOMDJKJFBCR-QFBILLFUSA-N
XLogP4.11
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.37
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]-N-methylbenzamide?
The IUPAC name of 4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]-N-methylbenzamide (CID 126600576) is 4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]-N-methylbenzamide.
What is the SMILES notation for 4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]-N-methylbenzamide?
The canonical SMILES for 4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]-N-methylbenzamide is CNC(=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 4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]-N-methylbenzamide?
The InChIKey is RSEBOMDJKJFBCR-QFBILLFUSA-N. The full InChI is InChI=1S/C21H17F6N3O3/c1-29-18(31)12-3-6-15(7-4-12)32-11-16-10-30(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,(H,29,31)/t16-,19+/m0/s1.
What are the key properties of 4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]-N-methylbenzamide?
4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]-N-methylbenzamide has a molecular weight of 473.37 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]-N-methylbenzamide is sourced from PubChem (CID 126600576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).