3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-5-methyl-1,2,4-oxadiazole

C20H14Cl2F3N3O2 — CID 67440996

IUPAC3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-5-methyl-1,2,4-oxadiazole
SMILESCc1nc(-c2ccc(C3=NOC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)cc2C)no1
InChIInChI=1S/C20H14Cl2F3N3O2/c1-10-5-12(3-4-16(10)18-26-11(2)29-28-18)17-9-19(30-27-17,20(23,24)25)13-6-14(21)8-15(22)7-13/h3-8H,9H2,1-2H3
InChIKeyUAEJWPAAMLYHMD-UHFFFAOYSA-N
MW456.25 g/mol
LogP6.24
Rot. Bonds3

About 3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-5-methyl-1,2,4-oxadiazole

3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-5-methyl-1,2,4-oxadiazole (PubChem CID 67440996) has the molecular formula C20H14Cl2F3N3O2 and a molecular weight of 456.25 g/mol. Its IUPAC name is 3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-5-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-5-methyl-1,2,4-oxadiazole
PubChem CID67440996
Molecular FormulaC20H14Cl2F3N3O2
Molecular Weight456.25 g/mol
Exact Mass455.04
IUPAC Name3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-5-methyl-1,2,4-oxadiazole
SMILESCc1nc(-c2ccc(C3=NOC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)cc2C)no1
InChIInChI=1S/C20H14Cl2F3N3O2/c1-10-5-12(3-4-16(10)18-26-11(2)29-28-18)17-9-19(30-27-17,20(23,24)25)13-6-14(21)8-15(22)7-13/h3-8H,9H2,1-2H3
InChIKeyUAEJWPAAMLYHMD-UHFFFAOYSA-N
XLogP6.24
TPSA60.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.25
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-5-methyl-1,2,4-oxadiazole?
The IUPAC name of 3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-5-methyl-1,2,4-oxadiazole (CID 67440996) is 3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-5-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-5-methyl-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-5-methyl-1,2,4-oxadiazole is Cc1nc(-c2ccc(C3=NOC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)cc2C)no1.
What is the InChIKey of 3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-5-methyl-1,2,4-oxadiazole?
The InChIKey is UAEJWPAAMLYHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2F3N3O2/c1-10-5-12(3-4-16(10)18-26-11(2)29-28-18)17-9-19(30-27-17,20(23,24)25)13-6-14(21)8-15(22)7-13/h3-8H,9H2,1-2H3.
What are the key properties of 3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-5-methyl-1,2,4-oxadiazole?
3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-5-methyl-1,2,4-oxadiazole has a molecular weight of 456.25 g/mol, XLogP of 6.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-5-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 67440996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).