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

C19H13ClF6N2O2 — CID 126600268

IUPAC4-[(2R,5S)-5-[(4-chlorophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2C[C@@H](COc3ccc(Cl)cc3)O[C@@H]2C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C19H13ClF6N2O2/c20-12-2-5-14(6-3-12)29-10-15-9-28(17(30-15)19(24,25)26)13-4-1-11(8-27)16(7-13)18(21,22)23/h1-7,15,17H,9-10H2/t15-,17+/m0/s1
InChIKeyOWPZTMHMSHAJFW-DOTOQJQBSA-N
MW450.77 g/mol
LogP5.40
Rot. Bonds4

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

4-[(2R,5S)-5-[(4-chlorophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 126600268) has the molecular formula C19H13ClF6N2O2 and a molecular weight of 450.77 g/mol. Its IUPAC name is 4-[(2R,5S)-5-[(4-chlorophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(2R,5S)-5-[(4-chlorophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID126600268
Molecular FormulaC19H13ClF6N2O2
Molecular Weight450.77 g/mol
Exact Mass450.06
IUPAC Name4-[(2R,5S)-5-[(4-chlorophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2C[C@@H](COc3ccc(Cl)cc3)O[C@@H]2C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C19H13ClF6N2O2/c20-12-2-5-14(6-3-12)29-10-15-9-28(17(30-15)19(24,25)26)13-4-1-11(8-27)16(7-13)18(21,22)23/h1-7,15,17H,9-10H2/t15-,17+/m0/s1
InChIKeyOWPZTMHMSHAJFW-DOTOQJQBSA-N
XLogP5.40
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.77
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(4-Chlorophenoxy)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile
CID 44524661
4-[2-(4-Chloro-3-fluorophenoxy)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile
CID 44524665
4-(4-Chlorophenoxy)-5-(4-morpholinyl)phthalonitrile
CID 624519
US9809583, Example 25
CID 92042884
US9809583, Example 28
CID 126600158
US9809583, Example 11
CID 126600191
US9809583, Example 8
CID 126600205
US9809583, Example 12
CID 126600222
US9809583, Example 33
CID 126600237
US9809583, Example 13
CID 126600254
US9809583, Example 35
CID 126600267
US9809583, Example 30
CID 126600304

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,5S)-5-[(4-chlorophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(2R,5S)-5-[(4-chlorophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile (CID 126600268) is 4-[(2R,5S)-5-[(4-chlorophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(2R,5S)-5-[(4-chlorophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(2R,5S)-5-[(4-chlorophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(N2C[C@@H](COc3ccc(Cl)cc3)O[C@@H]2C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 4-[(2R,5S)-5-[(4-chlorophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is OWPZTMHMSHAJFW-DOTOQJQBSA-N. The full InChI is InChI=1S/C19H13ClF6N2O2/c20-12-2-5-14(6-3-12)29-10-15-9-28(17(30-15)19(24,25)26)13-4-1-11(8-27)16(7-13)18(21,22)23/h1-7,15,17H,9-10H2/t15-,17+/m0/s1.
What are the key properties of 4-[(2R,5S)-5-[(4-chlorophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile?
4-[(2R,5S)-5-[(4-chlorophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 450.77 g/mol, XLogP of 5.40, 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-[(4-chlorophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 126600268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).