3-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

C19H11ClF3N3O2 — CID 163322398

IUPAC3-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1cccc(-c2nc(Cc3cc(-c4ccc(Cl)cc4)no3)no2)c1
InChIInChI=1S/C19H11ClF3N3O2/c20-14-6-4-11(5-7-14)16-9-15(27-25-16)10-17-24-18(28-26-17)12-2-1-3-13(8-12)19(21,22)23/h1-9H,10H2
InChIKeyPDVAGTMZDZFJCE-UHFFFAOYSA-N
MW405.76 g/mol
LogP5.65
Rot. Bonds4

About 3-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

3-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (PubChem CID 163322398) has the molecular formula C19H11ClF3N3O2 and a molecular weight of 405.76 g/mol. Its IUPAC name is 3-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
PubChem CID163322398
Molecular FormulaC19H11ClF3N3O2
Molecular Weight405.76 g/mol
Exact Mass405.05
IUPAC Name3-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1cccc(-c2nc(Cc3cc(-c4ccc(Cl)cc4)no3)no2)c1
InChIInChI=1S/C19H11ClF3N3O2/c20-14-6-4-11(5-7-14)16-9-15(27-25-16)10-17-24-18(28-26-17)12-2-1-3-13(8-12)19(21,22)23/h1-9H,10H2
InChIKeyPDVAGTMZDZFJCE-UHFFFAOYSA-N
XLogP5.65
TPSA64.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.76
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (CID 163322398) is 3-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is FC(F)(F)c1cccc(-c2nc(Cc3cc(-c4ccc(Cl)cc4)no3)no2)c1.
What is the InChIKey of 3-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The InChIKey is PDVAGTMZDZFJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClF3N3O2/c20-14-6-4-11(5-7-14)16-9-15(27-25-16)10-17-24-18(28-26-17)12-2-1-3-13(8-12)19(21,22)23/h1-9H,10H2.
What are the key properties of 3-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
3-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 405.76 g/mol, XLogP of 5.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 163322398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).