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

C21H17F6N3O3 — CID 126600304

IUPACN-[4-[[(2S,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]phenyl]acetamide
SMILESCC(=O)Nc1ccc(OC[C@@H]2CN(c3ccc(C#N)c(C(F)(F)F)c3)[C@H](C(F)(F)F)O2)cc1
InChIInChI=1S/C21H17F6N3O3/c1-12(31)29-14-3-6-16(7-4-14)32-11-17-10-30(19(33-17)21(25,26)27)15-5-2-13(9-28)18(8-15)20(22,23)24/h2-8,17,19H,10-11H2,1H3,(H,29,31)/t17-,19-/m0/s1
InChIKeyARNMYXIBHMJEMH-HKUYNNGSSA-N
MW473.37 g/mol
LogP4.71
Rot. Bonds5

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

N-[4-[[(2S,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]phenyl]acetamide (PubChem CID 126600304) has the molecular formula C21H17F6N3O3 and a molecular weight of 473.37 g/mol. Its IUPAC name is N-[4-[[(2S,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[(2S,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]phenyl]acetamide
PubChem CID126600304
Molecular FormulaC21H17F6N3O3
Molecular Weight473.37 g/mol
Exact Mass473.12
IUPAC NameN-[4-[[(2S,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]phenyl]acetamide
SMILESCC(=O)Nc1ccc(OC[C@@H]2CN(c3ccc(C#N)c(C(F)(F)F)c3)[C@H](C(F)(F)F)O2)cc1
InChIInChI=1S/C21H17F6N3O3/c1-12(31)29-14-3-6-16(7-4-14)32-11-17-10-30(19(33-17)21(25,26)27)15-5-2-13(9-28)18(8-15)20(22,23)24/h2-8,17,19H,10-11H2,1H3,(H,29,31)/t17-,19-/m0/s1
InChIKeyARNMYXIBHMJEMH-HKUYNNGSSA-N
XLogP4.71
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 ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2S,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]phenyl]acetamide?
The IUPAC name of N-[4-[[(2S,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]phenyl]acetamide (CID 126600304) is N-[4-[[(2S,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]phenyl]acetamide.
What is the SMILES notation for N-[4-[[(2S,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]phenyl]acetamide?
The canonical SMILES for N-[4-[[(2S,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]phenyl]acetamide is CC(=O)Nc1ccc(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 N-[4-[[(2S,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]phenyl]acetamide?
The InChIKey is ARNMYXIBHMJEMH-HKUYNNGSSA-N. The full InChI is InChI=1S/C21H17F6N3O3/c1-12(31)29-14-3-6-16(7-4-14)32-11-17-10-30(19(33-17)21(25,26)27)15-5-2-13(9-28)18(8-15)20(22,23)24/h2-8,17,19H,10-11H2,1H3,(H,29,31)/t17-,19-/m0/s1.
What are the key properties of N-[4-[[(2S,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]phenyl]acetamide?
N-[4-[[(2S,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]phenyl]acetamide has a molecular weight of 473.37 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(2S,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]phenyl]acetamide is sourced from PubChem (CID 126600304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).