[4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-(4-propan-2-ylphenyl)methanone

C24H26FN3O2 — CID 91906442

IUPAC[4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-(4-propan-2-ylphenyl)methanone
SMILESCC(C)c1ccc(C(=O)N2CCC(Cc3nc(-c4ccc(F)cc4)no3)CC2)cc1
InChIInChI=1S/C24H26FN3O2/c1-16(2)18-3-5-20(6-4-18)24(29)28-13-11-17(12-14-28)15-22-26-23(27-30-22)19-7-9-21(25)10-8-19/h3-10,16-17H,11-15H2,1-2H3
InChIKeyMBHKRKKHFUBVAA-UHFFFAOYSA-N
MW407.49 g/mol
LogP5.09
Rot. Bonds5

About [4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-(4-propan-2-ylphenyl)methanone

[4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-(4-propan-2-ylphenyl)methanone (PubChem CID 91906442) has the molecular formula C24H26FN3O2 and a molecular weight of 407.49 g/mol. Its IUPAC name is [4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-(4-propan-2-ylphenyl)methanone.

Molecular Properties

Compound Name[4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-(4-propan-2-ylphenyl)methanone
PubChem CID91906442
Molecular FormulaC24H26FN3O2
Molecular Weight407.49 g/mol
Exact Mass407.20
IUPAC Name[4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-(4-propan-2-ylphenyl)methanone
SMILESCC(C)c1ccc(C(=O)N2CCC(Cc3nc(-c4ccc(F)cc4)no3)CC2)cc1
InChIInChI=1S/C24H26FN3O2/c1-16(2)18-3-5-20(6-4-18)24(29)28-13-11-17(12-14-28)15-22-26-23(27-30-22)19-7-9-21(25)10-8-19/h3-10,16-17H,11-15H2,1-2H3
InChIKeyMBHKRKKHFUBVAA-UHFFFAOYSA-N
XLogP5.09
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.49
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-(4-propan-2-ylphenyl)methanone?
The IUPAC name of [4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-(4-propan-2-ylphenyl)methanone (CID 91906442) is [4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-(4-propan-2-ylphenyl)methanone.
What is the SMILES notation for [4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-(4-propan-2-ylphenyl)methanone?
The canonical SMILES for [4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-(4-propan-2-ylphenyl)methanone is CC(C)c1ccc(C(=O)N2CCC(Cc3nc(-c4ccc(F)cc4)no3)CC2)cc1.
What is the InChIKey of [4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-(4-propan-2-ylphenyl)methanone?
The InChIKey is MBHKRKKHFUBVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O2/c1-16(2)18-3-5-20(6-4-18)24(29)28-13-11-17(12-14-28)15-22-26-23(27-30-22)19-7-9-21(25)10-8-19/h3-10,16-17H,11-15H2,1-2H3.
What are the key properties of [4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-(4-propan-2-ylphenyl)methanone?
[4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-(4-propan-2-ylphenyl)methanone has a molecular weight of 407.49 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-(4-propan-2-ylphenyl)methanone is sourced from PubChem (CID 91906442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).