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

C19H12F8N2O2 — CID 126600385

IUPAC4-[(2R,5S)-5-[(3,4-difluorophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2C[C@@H](COc3ccc(F)c(F)c3)O[C@@H]2C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C19H12F8N2O2/c20-15-4-3-12(6-16(15)21)30-9-13-8-29(17(31-13)19(25,26)27)11-2-1-10(7-28)14(5-11)18(22,23)24/h1-6,13,17H,8-9H2/t13-,17+/m0/s1
InChIKeyXMTPUJBKTYLNBK-SUMWQHHRSA-N
MW452.30 g/mol
LogP5.03
Rot. Bonds4

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

4-[(2R,5S)-5-[(3,4-difluorophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 126600385) has the molecular formula C19H12F8N2O2 and a molecular weight of 452.30 g/mol. Its IUPAC name is 4-[(2R,5S)-5-[(3,4-difluorophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(2R,5S)-5-[(3,4-difluorophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID126600385
Molecular FormulaC19H12F8N2O2
Molecular Weight452.30 g/mol
Exact Mass452.08
IUPAC Name4-[(2R,5S)-5-[(3,4-difluorophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2C[C@@H](COc3ccc(F)c(F)c3)O[C@@H]2C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C19H12F8N2O2/c20-15-4-3-12(6-16(15)21)30-9-13-8-29(17(31-13)19(25,26)27)11-2-1-10(7-28)14(5-11)18(22,23)24/h1-6,13,17H,8-9H2/t13-,17+/m0/s1
InChIKeyXMTPUJBKTYLNBK-SUMWQHHRSA-N
XLogP5.03
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.30
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R,5S)-5-[(3,4-difluorophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(2R,5S)-5-[(3,4-difluorophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile (CID 126600385) is 4-[(2R,5S)-5-[(3,4-difluorophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(2R,5S)-5-[(3,4-difluorophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(2R,5S)-5-[(3,4-difluorophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(N2C[C@@H](COc3ccc(F)c(F)c3)O[C@@H]2C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 4-[(2R,5S)-5-[(3,4-difluorophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is XMTPUJBKTYLNBK-SUMWQHHRSA-N. The full InChI is InChI=1S/C19H12F8N2O2/c20-15-4-3-12(6-16(15)21)30-9-13-8-29(17(31-13)19(25,26)27)11-2-1-10(7-28)14(5-11)18(22,23)24/h1-6,13,17H,8-9H2/t13-,17+/m0/s1.
What are the key properties of 4-[(2R,5S)-5-[(3,4-difluorophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile?
4-[(2R,5S)-5-[(3,4-difluorophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 452.30 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,5S)-5-[(3,4-difluorophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 126600385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).