2-(6-methoxy-2-pyridinyl)-5-(2,2,2-trifluoro-1-phenylmethoxyethyl)-1,3,4-oxadiazole;prop-1-ene;yttrium

C20H18F3N3O3Y-2 — CID 162772565

IUPAC2-(6-methoxy-2-pyridinyl)-5-(2,2,2-trifluoro-1-phenylmethoxyethyl)-1,3,4-oxadiazole;prop-1-ene;yttrium
SMILESCOc1cccc(-c2nnc([C-](OCc3ccccc3)C(F)(F)F)o2)n1.[H]/[C-]=C\C.[Y]
InChIInChI=1S/C17H13F3N3O3.C3H5.Y/c1-24-13-9-5-8-12(21-13)15-22-23-16(26-15)14(17(18,19)20)25-10-11-6-3-2-4-7-11;1-3-2;/h2-9H,10H2,1H3;1,3H,2H3;/q2*-1;
InChIKeyWODNKYLXBFFMRM-UHFFFAOYSA-N
MW494.28 g/mol
LogP4.79
Rot. Bonds6

About 2-(6-methoxy-2-pyridinyl)-5-(2,2,2-trifluoro-1-phenylmethoxyethyl)-1,3,4-oxadiazole;prop-1-ene;yttrium

2-(6-methoxy-2-pyridinyl)-5-(2,2,2-trifluoro-1-phenylmethoxyethyl)-1,3,4-oxadiazole;prop-1-ene;yttrium (PubChem CID 162772565) has the molecular formula C20H18F3N3O3Y-2 and a molecular weight of 494.28 g/mol. Its IUPAC name is 2-(6-methoxy-2-pyridinyl)-5-(2,2,2-trifluoro-1-phenylmethoxyethyl)-1,3,4-oxadiazole;prop-1-ene;yttrium.

Molecular Properties

Compound Name2-(6-methoxy-2-pyridinyl)-5-(2,2,2-trifluoro-1-phenylmethoxyethyl)-1,3,4-oxadiazole;prop-1-ene;yttrium
PubChem CID162772565
Molecular FormulaC20H18F3N3O3Y-2
Molecular Weight494.28 g/mol
Exact Mass494.04
IUPAC Name2-(6-methoxy-2-pyridinyl)-5-(2,2,2-trifluoro-1-phenylmethoxyethyl)-1,3,4-oxadiazole;prop-1-ene;yttrium
SMILESCOc1cccc(-c2nnc([C-](OCc3ccccc3)C(F)(F)F)o2)n1.[H]/[C-]=C\C.[Y]
InChIInChI=1S/C17H13F3N3O3.C3H5.Y/c1-24-13-9-5-8-12(21-13)15-22-23-16(26-15)14(17(18,19)20)25-10-11-6-3-2-4-7-11;1-3-2;/h2-9H,10H2,1H3;1,3H,2H3;/q2*-1;
InChIKeyWODNKYLXBFFMRM-UHFFFAOYSA-N
XLogP4.79
TPSA70.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.28
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Methyl 6-(5-(7-Phenylheptanoyl)-1,3,4-oxadiazol-2-yl)-picolinate
CID 24950843
Ethyl 5-[6-[3-(trifluoromethyl)phenoxy]pyridin-2-yl]-1,3,4-oxadiazole-2-carboxylate
CID 18921370
2-(Oxiran-2-yl)-5-[6-[3-(trifluoromethyl)phenoxy]pyridin-2-yl]-1,3,4-oxadiazole
CID 18921375
2-(2,2,2-Trifluoroethoxy)-5-[6-[3-(trifluoromethyl)phenoxy]pyridin-2-yl]-1,3,4-oxadiazole
CID 18921377
2-Methyl-5-[6-[3-(trifluoromethyl)phenoxy]pyridin-2-yl]-1,3,4-oxadiazole
CID 18921384
2-Methylsulfanyl-5-[6-[3-(trifluoromethyl)phenoxy]pyridin-2-yl]-1,3,4-oxadiazole
CID 18921386
5-[6-[3-(Trifluoromethyl)phenoxy]pyridin-2-yl]-1,3,4-oxadiazole-2-carbonitrile
CID 18921388
5-[6-[3-(Trifluoromethyl)phenoxy]pyridin-2-yl]-1,3,4-oxadiazole-2-carboxamide
CID 18921390
2-Methylsulfonyl-5-[6-[3-(trifluoromethyl)phenoxy]pyridin-2-yl]-1,3,4-oxadiazole
CID 18921393
2-(2-Chloroethyl)-5-[6-[3-(trifluoromethyl)phenoxy]pyridin-2-yl]-1,3,4-oxadiazole
CID 18921396
2-Ethenyl-5-[6-[3-(trifluoromethyl)phenoxy]pyridin-2-yl]-1,3,4-oxadiazole
CID 18921400
2-(1,1,2,2,2-Pentafluoroethyl)-5-[6-[3-(trifluoromethyl)phenoxy]pyridin-2-yl]-1,3,4-oxadiazole
CID 18921401

Frequently Asked Questions

What is the IUPAC name of 2-(6-methoxy-2-pyridinyl)-5-(2,2,2-trifluoro-1-phenylmethoxyethyl)-1,3,4-oxadiazole;prop-1-ene;yttrium?
The IUPAC name of 2-(6-methoxy-2-pyridinyl)-5-(2,2,2-trifluoro-1-phenylmethoxyethyl)-1,3,4-oxadiazole;prop-1-ene;yttrium (CID 162772565) is 2-(6-methoxy-2-pyridinyl)-5-(2,2,2-trifluoro-1-phenylmethoxyethyl)-1,3,4-oxadiazole;prop-1-ene;yttrium.
What is the SMILES notation for 2-(6-methoxy-2-pyridinyl)-5-(2,2,2-trifluoro-1-phenylmethoxyethyl)-1,3,4-oxadiazole;prop-1-ene;yttrium?
The canonical SMILES for 2-(6-methoxy-2-pyridinyl)-5-(2,2,2-trifluoro-1-phenylmethoxyethyl)-1,3,4-oxadiazole;prop-1-ene;yttrium is COc1cccc(-c2nnc([C-](OCc3ccccc3)C(F)(F)F)o2)n1.[H]/[C-]=C\C.[Y].
What is the InChIKey of 2-(6-methoxy-2-pyridinyl)-5-(2,2,2-trifluoro-1-phenylmethoxyethyl)-1,3,4-oxadiazole;prop-1-ene;yttrium?
The InChIKey is WODNKYLXBFFMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N3O3.C3H5.Y/c1-24-13-9-5-8-12(21-13)15-22-23-16(26-15)14(17(18,19)20)25-10-11-6-3-2-4-7-11;1-3-2;/h2-9H,10H2,1H3;1,3H,2H3;/q2*-1;.
What are the key properties of 2-(6-methoxy-2-pyridinyl)-5-(2,2,2-trifluoro-1-phenylmethoxyethyl)-1,3,4-oxadiazole;prop-1-ene;yttrium?
2-(6-methoxy-2-pyridinyl)-5-(2,2,2-trifluoro-1-phenylmethoxyethyl)-1,3,4-oxadiazole;prop-1-ene;yttrium has a molecular weight of 494.28 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methoxy-2-pyridinyl)-5-(2,2,2-trifluoro-1-phenylmethoxyethyl)-1,3,4-oxadiazole;prop-1-ene;yttrium is sourced from PubChem (CID 162772565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).