3-(2-fluorophenyl)-5-[[1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]methyl]-1,2,4-oxadiazole

C21H21F2N3O3S — CID 90641385

IUPAC3-(2-fluorophenyl)-5-[[1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]methyl]-1,2,4-oxadiazole
SMILESO=S(=O)(Cc1ccc(F)cc1)N1CCCC(Cc2nc(-c3ccccc3F)no2)C1
InChIInChI=1S/C21H21F2N3O3S/c22-17-9-7-15(8-10-17)14-30(27,28)26-11-3-4-16(13-26)12-20-24-21(25-29-20)18-5-1-2-6-19(18)23/h1-2,5-10,16H,3-4,11-14H2
InChIKeyDABZKXPQSACCLG-UHFFFAOYSA-N
MW433.48 g/mol
LogP3.80
Rot. Bonds6

About 3-(2-fluorophenyl)-5-[[1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]methyl]-1,2,4-oxadiazole

3-(2-fluorophenyl)-5-[[1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]methyl]-1,2,4-oxadiazole (PubChem CID 90641385) has the molecular formula C21H21F2N3O3S and a molecular weight of 433.48 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-5-[[1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(2-fluorophenyl)-5-[[1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]methyl]-1,2,4-oxadiazole
PubChem CID90641385
Molecular FormulaC21H21F2N3O3S
Molecular Weight433.48 g/mol
Exact Mass433.13
IUPAC Name3-(2-fluorophenyl)-5-[[1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]methyl]-1,2,4-oxadiazole
SMILESO=S(=O)(Cc1ccc(F)cc1)N1CCCC(Cc2nc(-c3ccccc3F)no2)C1
InChIInChI=1S/C21H21F2N3O3S/c22-17-9-7-15(8-10-17)14-30(27,28)26-11-3-4-16(13-26)12-20-24-21(25-29-20)18-5-1-2-6-19(18)23/h1-2,5-10,16H,3-4,11-14H2
InChIKeyDABZKXPQSACCLG-UHFFFAOYSA-N
XLogP3.80
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-5-[[1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(2-fluorophenyl)-5-[[1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]methyl]-1,2,4-oxadiazole (CID 90641385) is 3-(2-fluorophenyl)-5-[[1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(2-fluorophenyl)-5-[[1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(2-fluorophenyl)-5-[[1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]methyl]-1,2,4-oxadiazole is O=S(=O)(Cc1ccc(F)cc1)N1CCCC(Cc2nc(-c3ccccc3F)no2)C1.
What is the InChIKey of 3-(2-fluorophenyl)-5-[[1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is DABZKXPQSACCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O3S/c22-17-9-7-15(8-10-17)14-30(27,28)26-11-3-4-16(13-26)12-20-24-21(25-29-20)18-5-1-2-6-19(18)23/h1-2,5-10,16H,3-4,11-14H2.
What are the key properties of 3-(2-fluorophenyl)-5-[[1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]methyl]-1,2,4-oxadiazole?
3-(2-fluorophenyl)-5-[[1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 433.48 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-5-[[1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 90641385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).