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

C18H18F3N3O4 — CID 19804376

IUPAC3-[4-[3-[3-(methoxymethyl)-1,2-oxazol-5-yl]propoxy]-3-(trifluoromethyl)phenyl]-5-methyl-1,2,4-oxadiazole
SMILESCOCc1cc(CCCOc2ccc(-c3noc(C)n3)cc2C(F)(F)F)on1
InChIInChI=1S/C18H18F3N3O4/c1-11-22-17(24-27-11)12-5-6-16(15(8-12)18(19,20)21)26-7-3-4-14-9-13(10-25-2)23-28-14/h5-6,8-9H,3-4,7,10H2,1-2H3
InChIKeyJIRSYJNKVDNRQE-UHFFFAOYSA-N
MW397.35 g/mol
LogP4.21
Rot. Bonds8

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

3-[4-[3-[3-(methoxymethyl)-1,2-oxazol-5-yl]propoxy]-3-(trifluoromethyl)phenyl]-5-methyl-1,2,4-oxadiazole (PubChem CID 19804376) has the molecular formula C18H18F3N3O4 and a molecular weight of 397.35 g/mol. Its IUPAC name is 3-[4-[3-[3-(methoxymethyl)-1,2-oxazol-5-yl]propoxy]-3-(trifluoromethyl)phenyl]-5-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-[3-[3-(methoxymethyl)-1,2-oxazol-5-yl]propoxy]-3-(trifluoromethyl)phenyl]-5-methyl-1,2,4-oxadiazole
PubChem CID19804376
Molecular FormulaC18H18F3N3O4
Molecular Weight397.35 g/mol
Exact Mass397.12
IUPAC Name3-[4-[3-[3-(methoxymethyl)-1,2-oxazol-5-yl]propoxy]-3-(trifluoromethyl)phenyl]-5-methyl-1,2,4-oxadiazole
SMILESCOCc1cc(CCCOc2ccc(-c3noc(C)n3)cc2C(F)(F)F)on1
InChIInChI=1S/C18H18F3N3O4/c1-11-22-17(24-27-11)12-5-6-16(15(8-12)18(19,20)21)26-7-3-4-14-9-13(10-25-2)23-28-14/h5-6,8-9H,3-4,7,10H2,1-2H3
InChIKeyJIRSYJNKVDNRQE-UHFFFAOYSA-N
XLogP4.21
TPSA83.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.35
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[3-(methoxymethyl)-1,2-oxazol-5-yl]propoxy]-3-(trifluoromethyl)phenyl]-5-methyl-1,2,4-oxadiazole?
The IUPAC name of 3-[4-[3-[3-(methoxymethyl)-1,2-oxazol-5-yl]propoxy]-3-(trifluoromethyl)phenyl]-5-methyl-1,2,4-oxadiazole (CID 19804376) is 3-[4-[3-[3-(methoxymethyl)-1,2-oxazol-5-yl]propoxy]-3-(trifluoromethyl)phenyl]-5-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-[3-[3-(methoxymethyl)-1,2-oxazol-5-yl]propoxy]-3-(trifluoromethyl)phenyl]-5-methyl-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-[3-[3-(methoxymethyl)-1,2-oxazol-5-yl]propoxy]-3-(trifluoromethyl)phenyl]-5-methyl-1,2,4-oxadiazole is COCc1cc(CCCOc2ccc(-c3noc(C)n3)cc2C(F)(F)F)on1.
What is the InChIKey of 3-[4-[3-[3-(methoxymethyl)-1,2-oxazol-5-yl]propoxy]-3-(trifluoromethyl)phenyl]-5-methyl-1,2,4-oxadiazole?
The InChIKey is JIRSYJNKVDNRQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O4/c1-11-22-17(24-27-11)12-5-6-16(15(8-12)18(19,20)21)26-7-3-4-14-9-13(10-25-2)23-28-14/h5-6,8-9H,3-4,7,10H2,1-2H3.
What are the key properties of 3-[4-[3-[3-(methoxymethyl)-1,2-oxazol-5-yl]propoxy]-3-(trifluoromethyl)phenyl]-5-methyl-1,2,4-oxadiazole?
3-[4-[3-[3-(methoxymethyl)-1,2-oxazol-5-yl]propoxy]-3-(trifluoromethyl)phenyl]-5-methyl-1,2,4-oxadiazole has a molecular weight of 397.35 g/mol, XLogP of 4.21, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[3-(methoxymethyl)-1,2-oxazol-5-yl]propoxy]-3-(trifluoromethyl)phenyl]-5-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 19804376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).