1-[2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one

C25H30FN3O2 — CID 142572830

IUPAC1-[2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one
SMILESCC(C)C(C)C(=O)N1CCCC1C1=NC(C)(c2ccc(-c3ccccc3F)cc2)ON1
InChIInChI=1S/C25H30FN3O2/c1-16(2)17(3)24(30)29-15-7-10-22(29)23-27-25(4,31-28-23)19-13-11-18(12-14-19)20-8-5-6-9-21(20)26/h5-6,8-9,11-14,16-17,22H,7,10,15H2,1-4H3,(H,27,28)
InChIKeyDDFNWAXDZYAXCJ-UHFFFAOYSA-N
MW423.53 g/mol
LogP4.88
Rot. Bonds5

About 1-[2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one

1-[2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one (PubChem CID 142572830) has the molecular formula C25H30FN3O2 and a molecular weight of 423.53 g/mol. Its IUPAC name is 1-[2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one
PubChem CID142572830
Molecular FormulaC25H30FN3O2
Molecular Weight423.53 g/mol
Exact Mass423.23
IUPAC Name1-[2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one
SMILESCC(C)C(C)C(=O)N1CCCC1C1=NC(C)(c2ccc(-c3ccccc3F)cc2)ON1
InChIInChI=1S/C25H30FN3O2/c1-16(2)17(3)24(30)29-15-7-10-22(29)23-27-25(4,31-28-23)19-13-11-18(12-14-19)20-8-5-6-9-21(20)26/h5-6,8-9,11-14,16-17,22H,7,10,15H2,1-4H3,(H,27,28)
InChIKeyDDFNWAXDZYAXCJ-UHFFFAOYSA-N
XLogP4.88
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.53
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one?
The IUPAC name of 1-[2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one (CID 142572830) is 1-[2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one?
The canonical SMILES for 1-[2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one is CC(C)C(C)C(=O)N1CCCC1C1=NC(C)(c2ccc(-c3ccccc3F)cc2)ON1.
What is the InChIKey of 1-[2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one?
The InChIKey is DDFNWAXDZYAXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O2/c1-16(2)17(3)24(30)29-15-7-10-22(29)23-27-25(4,31-28-23)19-13-11-18(12-14-19)20-8-5-6-9-21(20)26/h5-6,8-9,11-14,16-17,22H,7,10,15H2,1-4H3,(H,27,28).
What are the key properties of 1-[2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one?
1-[2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one has a molecular weight of 423.53 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one is sourced from PubChem (CID 142572830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).