2-[2-oxo-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-1-pyridinyl]ethyl benzoate

C17H12F3N3O4 — CID 146309636

IUPAC2-[2-oxo-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-1-pyridinyl]ethyl benzoate
SMILESO=C(OCCn1ccc(-c2nnc(C(F)(F)F)o2)cc1=O)c1ccccc1
InChIInChI=1S/C17H12F3N3O4/c18-17(19,20)16-22-21-14(27-16)12-6-7-23(13(24)10-12)8-9-26-15(25)11-4-2-1-3-5-11/h1-7,10H,8-9H2
InChIKeyFPAUTNYSRITULS-UHFFFAOYSA-N
MW379.29 g/mol
LogP2.77
Rot. Bonds5

About 2-[2-oxo-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-1-pyridinyl]ethyl benzoate

2-[2-oxo-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-1-pyridinyl]ethyl benzoate (PubChem CID 146309636) has the molecular formula C17H12F3N3O4 and a molecular weight of 379.29 g/mol. Its IUPAC name is 2-[2-oxo-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-1-pyridinyl]ethyl benzoate.

Molecular Properties

Compound Name2-[2-oxo-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-1-pyridinyl]ethyl benzoate
PubChem CID146309636
Molecular FormulaC17H12F3N3O4
Molecular Weight379.29 g/mol
Exact Mass379.08
IUPAC Name2-[2-oxo-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-1-pyridinyl]ethyl benzoate
SMILESO=C(OCCn1ccc(-c2nnc(C(F)(F)F)o2)cc1=O)c1ccccc1
InChIInChI=1S/C17H12F3N3O4/c18-17(19,20)16-22-21-14(27-16)12-6-7-23(13(24)10-12)8-9-26-15(25)11-4-2-1-3-5-11/h1-7,10H,8-9H2
InChIKeyFPAUTNYSRITULS-UHFFFAOYSA-N
XLogP2.77
TPSA87.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.29
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3-methylbut-2-enyl)-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyridin-2-one
CID 146309746
4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-1-[(2,4,5-trifluorophenyl)methyl]pyridin-2-one
CID 146309662
2-(2,4-dioxopyrimidin-1-yl)ethyl benzoate
CID 151246005
4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 139473568
benzyl 2-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-oxo-1-pyridinyl]acetate
CID 146309670
methyl 1-(2-benzoyloxyethyl)-6-oxo-4-(trifluoromethylsulfonyloxy)pyridine-3-carboxylate
CID 170700107
4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1-(3-methoxypropyl)pyridin-2-one
CID 167346830
2-bromo-1-phenylethanone;4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1-phenacylpyridin-2-one;4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1H-pyridin-2-one
CID 157329629
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-pyrrol-1-ylbenzoate
CID 47009513
4-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-pyridinyl]benzoic acid
CID 141411905
4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]pyridin-2-one
CID 146309700
phenacyl 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate
CID 7302224

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-1-pyridinyl]ethyl benzoate?
The IUPAC name of 2-[2-oxo-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-1-pyridinyl]ethyl benzoate (CID 146309636) is 2-[2-oxo-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-1-pyridinyl]ethyl benzoate.
What is the SMILES notation for 2-[2-oxo-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-1-pyridinyl]ethyl benzoate?
The canonical SMILES for 2-[2-oxo-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-1-pyridinyl]ethyl benzoate is O=C(OCCn1ccc(-c2nnc(C(F)(F)F)o2)cc1=O)c1ccccc1.
What is the InChIKey of 2-[2-oxo-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-1-pyridinyl]ethyl benzoate?
The InChIKey is FPAUTNYSRITULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O4/c18-17(19,20)16-22-21-14(27-16)12-6-7-23(13(24)10-12)8-9-26-15(25)11-4-2-1-3-5-11/h1-7,10H,8-9H2.
What are the key properties of 2-[2-oxo-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-1-pyridinyl]ethyl benzoate?
2-[2-oxo-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-1-pyridinyl]ethyl benzoate has a molecular weight of 379.29 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-1-pyridinyl]ethyl benzoate is sourced from PubChem (CID 146309636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).