1-[[2-(4-chloro-3-fluorophenoxy)-4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)phenyl]methyl]pyrrolidin-2-one

C24H18ClFN4O3 — CID 118454375

IUPAC1-[[2-(4-chloro-3-fluorophenoxy)-4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)phenyl]methyl]pyrrolidin-2-one
SMILESO=C1CCCN1Cc1ccc(-c2nc(-c3ccccn3)no2)cc1Oc1ccc(Cl)c(F)c1
InChIInChI=1S/C24H18ClFN4O3/c25-18-9-8-17(13-19(18)26)32-21-12-15(6-7-16(21)14-30-11-3-5-22(30)31)24-28-23(29-33-24)20-4-1-2-10-27-20/h1-2,4,6-10,12-13H,3,5,11,14H2
InChIKeyZDONBFKGSWPIMK-UHFFFAOYSA-N
MW464.88 g/mol
LogP5.51
Rot. Bonds6

About 1-[[2-(4-chloro-3-fluorophenoxy)-4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)phenyl]methyl]pyrrolidin-2-one

1-[[2-(4-chloro-3-fluorophenoxy)-4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)phenyl]methyl]pyrrolidin-2-one (PubChem CID 118454375) has the molecular formula C24H18ClFN4O3 and a molecular weight of 464.88 g/mol. Its IUPAC name is 1-[[2-(4-chloro-3-fluorophenoxy)-4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[2-(4-chloro-3-fluorophenoxy)-4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)phenyl]methyl]pyrrolidin-2-one
PubChem CID118454375
Molecular FormulaC24H18ClFN4O3
Molecular Weight464.88 g/mol
Exact Mass464.11
IUPAC Name1-[[2-(4-chloro-3-fluorophenoxy)-4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)phenyl]methyl]pyrrolidin-2-one
SMILESO=C1CCCN1Cc1ccc(-c2nc(-c3ccccn3)no2)cc1Oc1ccc(Cl)c(F)c1
InChIInChI=1S/C24H18ClFN4O3/c25-18-9-8-17(13-19(18)26)32-21-12-15(6-7-16(21)14-30-11-3-5-22(30)31)24-28-23(29-33-24)20-4-1-2-10-27-20/h1-2,4,6-10,12-13H,3,5,11,14H2
InChIKeyZDONBFKGSWPIMK-UHFFFAOYSA-N
XLogP5.51
TPSA81.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.88
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-chloro-3-fluorophenoxy)-4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)phenyl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[2-(4-chloro-3-fluorophenoxy)-4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)phenyl]methyl]pyrrolidin-2-one (CID 118454375) is 1-[[2-(4-chloro-3-fluorophenoxy)-4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)phenyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[2-(4-chloro-3-fluorophenoxy)-4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)phenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[2-(4-chloro-3-fluorophenoxy)-4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)phenyl]methyl]pyrrolidin-2-one is O=C1CCCN1Cc1ccc(-c2nc(-c3ccccn3)no2)cc1Oc1ccc(Cl)c(F)c1.
What is the InChIKey of 1-[[2-(4-chloro-3-fluorophenoxy)-4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)phenyl]methyl]pyrrolidin-2-one?
The InChIKey is ZDONBFKGSWPIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClFN4O3/c25-18-9-8-17(13-19(18)26)32-21-12-15(6-7-16(21)14-30-11-3-5-22(30)31)24-28-23(29-33-24)20-4-1-2-10-27-20/h1-2,4,6-10,12-13H,3,5,11,14H2.
What are the key properties of 1-[[2-(4-chloro-3-fluorophenoxy)-4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)phenyl]methyl]pyrrolidin-2-one?
1-[[2-(4-chloro-3-fluorophenoxy)-4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)phenyl]methyl]pyrrolidin-2-one has a molecular weight of 464.88 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-chloro-3-fluorophenoxy)-4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 118454375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).