1-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-3-(trifluoromethyl)pyridin-2-one

C17H13ClF3N3O2 — CID 170422243

IUPAC1-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-3-(trifluoromethyl)pyridin-2-one
SMILESO=c1c(C(F)(F)F)cccn1Cc1nc(CCc2ccc(Cl)cc2)no1
InChIInChI=1S/C17H13ClF3N3O2/c18-12-6-3-11(4-7-12)5-8-14-22-15(26-23-14)10-24-9-1-2-13(16(24)25)17(19,20)21/h1-4,6-7,9H,5,8,10H2
InChIKeyXFRQJQIXZPYBKM-UHFFFAOYSA-N
MW383.76 g/mol
LogP3.74
Rot. Bonds5

About 1-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-3-(trifluoromethyl)pyridin-2-one

1-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-3-(trifluoromethyl)pyridin-2-one (PubChem CID 170422243) has the molecular formula C17H13ClF3N3O2 and a molecular weight of 383.76 g/mol. Its IUPAC name is 1-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-3-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-3-(trifluoromethyl)pyridin-2-one
PubChem CID170422243
Molecular FormulaC17H13ClF3N3O2
Molecular Weight383.76 g/mol
Exact Mass383.06
IUPAC Name1-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-3-(trifluoromethyl)pyridin-2-one
SMILESO=c1c(C(F)(F)F)cccn1Cc1nc(CCc2ccc(Cl)cc2)no1
InChIInChI=1S/C17H13ClF3N3O2/c18-12-6-3-11(4-7-12)5-8-14-22-15(26-23-14)10-24-9-1-2-13(16(24)25)17(19,20)21/h1-4,6-7,9H,5,8,10H2
InChIKeyXFRQJQIXZPYBKM-UHFFFAOYSA-N
XLogP3.74
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.76
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-3-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-3-(trifluoromethyl)pyridin-2-one (CID 170422243) is 1-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-3-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-3-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-3-(trifluoromethyl)pyridin-2-one is O=c1c(C(F)(F)F)cccn1Cc1nc(CCc2ccc(Cl)cc2)no1.
What is the InChIKey of 1-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-3-(trifluoromethyl)pyridin-2-one?
The InChIKey is XFRQJQIXZPYBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3N3O2/c18-12-6-3-11(4-7-12)5-8-14-22-15(26-23-14)10-24-9-1-2-13(16(24)25)17(19,20)21/h1-4,6-7,9H,5,8,10H2.
What are the key properties of 1-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-3-(trifluoromethyl)pyridin-2-one?
1-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-3-(trifluoromethyl)pyridin-2-one has a molecular weight of 383.76 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-3-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 170422243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).