3-[4-[3-(6-fluoro-2-pyridinyl)propoxy]-3,5-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole

C19H17F4N3O2 — CID 11741376

IUPAC3-[4-[3-(6-fluoro-2-pyridinyl)propoxy]-3,5-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESCc1cc(-c2noc(C(F)(F)F)n2)cc(C)c1OCCCc1cccc(F)n1
InChIInChI=1S/C19H17F4N3O2/c1-11-9-13(17-25-18(28-26-17)19(21,22)23)10-12(2)16(11)27-8-4-6-14-5-3-7-15(20)24-14/h3,5,7,9-10H,4,6,8H2,1-2H3
InChIKeySZMUSPFEDHMLKC-UHFFFAOYSA-N
MW395.36 g/mol
LogP4.92
Rot. Bonds6

About 3-[4-[3-(6-fluoro-2-pyridinyl)propoxy]-3,5-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole

3-[4-[3-(6-fluoro-2-pyridinyl)propoxy]-3,5-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole (PubChem CID 11741376) has the molecular formula C19H17F4N3O2 and a molecular weight of 395.36 g/mol. Its IUPAC name is 3-[4-[3-(6-fluoro-2-pyridinyl)propoxy]-3,5-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-[3-(6-fluoro-2-pyridinyl)propoxy]-3,5-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
PubChem CID11741376
Molecular FormulaC19H17F4N3O2
Molecular Weight395.36 g/mol
Exact Mass395.13
IUPAC Name3-[4-[3-(6-fluoro-2-pyridinyl)propoxy]-3,5-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESCc1cc(-c2noc(C(F)(F)F)n2)cc(C)c1OCCCc1cccc(F)n1
InChIInChI=1S/C19H17F4N3O2/c1-11-9-13(17-25-18(28-26-17)19(21,22)23)10-12(2)16(11)27-8-4-6-14-5-3-7-15(20)24-14/h3,5,7,9-10H,4,6,8H2,1-2H3
InChIKeySZMUSPFEDHMLKC-UHFFFAOYSA-N
XLogP4.92
TPSA61.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.36
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(6-fluoro-2-pyridinyl)propoxy]-3,5-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[4-[3-(6-fluoro-2-pyridinyl)propoxy]-3,5-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole (CID 11741376) is 3-[4-[3-(6-fluoro-2-pyridinyl)propoxy]-3,5-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-[3-(6-fluoro-2-pyridinyl)propoxy]-3,5-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-[3-(6-fluoro-2-pyridinyl)propoxy]-3,5-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole is Cc1cc(-c2noc(C(F)(F)F)n2)cc(C)c1OCCCc1cccc(F)n1.
What is the InChIKey of 3-[4-[3-(6-fluoro-2-pyridinyl)propoxy]-3,5-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The InChIKey is SZMUSPFEDHMLKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F4N3O2/c1-11-9-13(17-25-18(28-26-17)19(21,22)23)10-12(2)16(11)27-8-4-6-14-5-3-7-15(20)24-14/h3,5,7,9-10H,4,6,8H2,1-2H3.
What are the key properties of 3-[4-[3-(6-fluoro-2-pyridinyl)propoxy]-3,5-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
3-[4-[3-(6-fluoro-2-pyridinyl)propoxy]-3,5-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole has a molecular weight of 395.36 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(6-fluoro-2-pyridinyl)propoxy]-3,5-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 11741376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).