5-[(4-fluorophenyl)methyl]-3-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]-1,2,4-oxadiazole

C24H24FN3O2 — CID 10111916

IUPAC5-[(4-fluorophenyl)methyl]-3-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]-1,2,4-oxadiazole
SMILESC[C@@H]1CCCN1CCc1cc2cc(-c3noc(Cc4ccc(F)cc4)n3)ccc2o1
InChIInChI=1S/C24H24FN3O2/c1-16-3-2-11-28(16)12-10-21-15-19-14-18(6-9-22(19)29-21)24-26-23(30-27-24)13-17-4-7-20(25)8-5-17/h4-9,14-16H,2-3,10-13H2,1H3/t16-/m1/s1
InChIKeyNANUHNWKEYBEHX-MRXNPFEDSA-N
MW405.47 g/mol
LogP5.24
Rot. Bonds6

About 5-[(4-fluorophenyl)methyl]-3-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]-1,2,4-oxadiazole

5-[(4-fluorophenyl)methyl]-3-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]-1,2,4-oxadiazole (PubChem CID 10111916) has the molecular formula C24H24FN3O2 and a molecular weight of 405.47 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methyl]-3-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methyl]-3-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]-1,2,4-oxadiazole
PubChem CID10111916
Molecular FormulaC24H24FN3O2
Molecular Weight405.47 g/mol
Exact Mass405.19
IUPAC Name5-[(4-fluorophenyl)methyl]-3-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]-1,2,4-oxadiazole
SMILESC[C@@H]1CCCN1CCc1cc2cc(-c3noc(Cc4ccc(F)cc4)n3)ccc2o1
InChIInChI=1S/C24H24FN3O2/c1-16-3-2-11-28(16)12-10-21-15-19-14-18(6-9-22(19)29-21)24-26-23(30-27-24)13-17-4-7-20(25)8-5-17/h4-9,14-16H,2-3,10-13H2,1H3/t16-/m1/s1
InChIKeyNANUHNWKEYBEHX-MRXNPFEDSA-N
XLogP5.24
TPSA55.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.47
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methyl]-3-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]-1,2,4-oxadiazole?
The IUPAC name of 5-[(4-fluorophenyl)methyl]-3-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]-1,2,4-oxadiazole (CID 10111916) is 5-[(4-fluorophenyl)methyl]-3-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(4-fluorophenyl)methyl]-3-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[(4-fluorophenyl)methyl]-3-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]-1,2,4-oxadiazole is C[C@@H]1CCCN1CCc1cc2cc(-c3noc(Cc4ccc(F)cc4)n3)ccc2o1.
What is the InChIKey of 5-[(4-fluorophenyl)methyl]-3-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]-1,2,4-oxadiazole?
The InChIKey is NANUHNWKEYBEHX-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H24FN3O2/c1-16-3-2-11-28(16)12-10-21-15-19-14-18(6-9-22(19)29-21)24-26-23(30-27-24)13-17-4-7-20(25)8-5-17/h4-9,14-16H,2-3,10-13H2,1H3/t16-/m1/s1.
What are the key properties of 5-[(4-fluorophenyl)methyl]-3-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]-1,2,4-oxadiazole?
5-[(4-fluorophenyl)methyl]-3-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]-1,2,4-oxadiazole has a molecular weight of 405.47 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methyl]-3-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 10111916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).