3-[4-(2-fluoroethoxy)-2-[[4-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]-4H-1,2,4-oxadiazol-5-one

C17H13F4N3O3 — CID 167677565

IUPAC3-[4-(2-fluoroethoxy)-2-[[4-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]-4H-1,2,4-oxadiazol-5-one
SMILESO=c1[nH]c(-c2c(OCCF)ccnc2Cc2ccc(C(F)(F)F)cc2)no1
InChIInChI=1S/C17H13F4N3O3/c18-6-8-26-13-5-7-22-12(14(13)15-23-16(25)27-24-15)9-10-1-3-11(4-2-10)17(19,20)21/h1-5,7H,6,8-9H2,(H,23,24,25)
InChIKeyVAVABCVBXKSOBI-UHFFFAOYSA-N
MW383.30 g/mol
LogP3.38
Rot. Bonds6

About 3-[4-(2-fluoroethoxy)-2-[[4-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]-4H-1,2,4-oxadiazol-5-one

3-[4-(2-fluoroethoxy)-2-[[4-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 167677565) has the molecular formula C17H13F4N3O3 and a molecular weight of 383.30 g/mol. Its IUPAC name is 3-[4-(2-fluoroethoxy)-2-[[4-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[4-(2-fluoroethoxy)-2-[[4-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID167677565
Molecular FormulaC17H13F4N3O3
Molecular Weight383.30 g/mol
Exact Mass383.09
IUPAC Name3-[4-(2-fluoroethoxy)-2-[[4-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]-4H-1,2,4-oxadiazol-5-one
SMILESO=c1[nH]c(-c2c(OCCF)ccnc2Cc2ccc(C(F)(F)F)cc2)no1
InChIInChI=1S/C17H13F4N3O3/c18-6-8-26-13-5-7-22-12(14(13)15-23-16(25)27-24-15)9-10-1-3-11(4-2-10)17(19,20)21/h1-5,7H,6,8-9H2,(H,23,24,25)
InChIKeyVAVABCVBXKSOBI-UHFFFAOYSA-N
XLogP3.38
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.30
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-fluoroethoxy)-2-[[4-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[4-(2-fluoroethoxy)-2-[[4-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]-4H-1,2,4-oxadiazol-5-one (CID 167677565) is 3-[4-(2-fluoroethoxy)-2-[[4-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[4-(2-fluoroethoxy)-2-[[4-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[4-(2-fluoroethoxy)-2-[[4-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]-4H-1,2,4-oxadiazol-5-one is O=c1[nH]c(-c2c(OCCF)ccnc2Cc2ccc(C(F)(F)F)cc2)no1.
What is the InChIKey of 3-[4-(2-fluoroethoxy)-2-[[4-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is VAVABCVBXKSOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F4N3O3/c18-6-8-26-13-5-7-22-12(14(13)15-23-16(25)27-24-15)9-10-1-3-11(4-2-10)17(19,20)21/h1-5,7H,6,8-9H2,(H,23,24,25).
What are the key properties of 3-[4-(2-fluoroethoxy)-2-[[4-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]-4H-1,2,4-oxadiazol-5-one?
3-[4-(2-fluoroethoxy)-2-[[4-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 383.30 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-fluoroethoxy)-2-[[4-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 167677565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).