1-(3-chloro-4-fluorophenyl)-4-[5-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one

C20H17ClFN3O3 — CID 91916836

IUPAC1-(3-chloro-4-fluorophenyl)-4-[5-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one
SMILESCOc1ccccc1Cc1nc(C2CC(=O)N(c3ccc(F)c(Cl)c3)C2)no1
InChIInChI=1S/C20H17ClFN3O3/c1-27-17-5-3-2-4-12(17)8-18-23-20(24-28-18)13-9-19(26)25(11-13)14-6-7-16(22)15(21)10-14/h2-7,10,13H,8-9,11H2,1H3
InChIKeyFTYBVADCXAKPPL-UHFFFAOYSA-N
MW401.83 g/mol
LogP3.98
Rot. Bonds5

About 1-(3-chloro-4-fluorophenyl)-4-[5-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one

1-(3-chloro-4-fluorophenyl)-4-[5-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one (PubChem CID 91916836) has the molecular formula C20H17ClFN3O3 and a molecular weight of 401.83 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-4-[5-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-4-[5-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one
PubChem CID91916836
Molecular FormulaC20H17ClFN3O3
Molecular Weight401.83 g/mol
Exact Mass401.09
IUPAC Name1-(3-chloro-4-fluorophenyl)-4-[5-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one
SMILESCOc1ccccc1Cc1nc(C2CC(=O)N(c3ccc(F)c(Cl)c3)C2)no1
InChIInChI=1S/C20H17ClFN3O3/c1-27-17-5-3-2-4-12(17)8-18-23-20(24-28-18)13-9-19(26)25(11-13)14-6-7-16(22)15(21)10-14/h2-7,10,13H,8-9,11H2,1H3
InChIKeyFTYBVADCXAKPPL-UHFFFAOYSA-N
XLogP3.98
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.83
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-4-[5-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-4-[5-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one (CID 91916836) is 1-(3-chloro-4-fluorophenyl)-4-[5-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-4-[5-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-4-[5-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one is COc1ccccc1Cc1nc(C2CC(=O)N(c3ccc(F)c(Cl)c3)C2)no1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-4-[5-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one?
The InChIKey is FTYBVADCXAKPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN3O3/c1-27-17-5-3-2-4-12(17)8-18-23-20(24-28-18)13-9-19(26)25(11-13)14-6-7-16(22)15(21)10-14/h2-7,10,13H,8-9,11H2,1H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-4-[5-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one?
1-(3-chloro-4-fluorophenyl)-4-[5-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one has a molecular weight of 401.83 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-4-[5-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one is sourced from PubChem (CID 91916836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).