3-[3-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperidin-1-yl)propan-1-one

C23H30FN5O3 — CID 46278459

IUPAC3-[3-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperidin-1-yl)propan-1-one
SMILESCC1CCN(C(=O)CCc2nc(CN3CCN(C(=O)c4ccccc4F)CC3)no2)CC1
InChIInChI=1S/C23H30FN5O3/c1-17-8-10-28(11-9-17)22(30)7-6-21-25-20(26-32-21)16-27-12-14-29(15-13-27)23(31)18-4-2-3-5-19(18)24/h2-5,17H,6-16H2,1H3
InChIKeyVNQOQGDHFZEGPP-UHFFFAOYSA-N
MW443.52 g/mol
LogP2.36
Rot. Bonds6

About 3-[3-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperidin-1-yl)propan-1-one

3-[3-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperidin-1-yl)propan-1-one (PubChem CID 46278459) has the molecular formula C23H30FN5O3 and a molecular weight of 443.52 g/mol. Its IUPAC name is 3-[3-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[3-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperidin-1-yl)propan-1-one
PubChem CID46278459
Molecular FormulaC23H30FN5O3
Molecular Weight443.52 g/mol
Exact Mass443.23
IUPAC Name3-[3-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperidin-1-yl)propan-1-one
SMILESCC1CCN(C(=O)CCc2nc(CN3CCN(C(=O)c4ccccc4F)CC3)no2)CC1
InChIInChI=1S/C23H30FN5O3/c1-17-8-10-28(11-9-17)22(30)7-6-21-25-20(26-32-21)16-27-12-14-29(15-13-27)23(31)18-4-2-3-5-19(18)24/h2-5,17H,6-16H2,1H3
InChIKeyVNQOQGDHFZEGPP-UHFFFAOYSA-N
XLogP2.36
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperidin-1-yl)propan-1-one?
The IUPAC name of 3-[3-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperidin-1-yl)propan-1-one (CID 46278459) is 3-[3-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for 3-[3-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperidin-1-yl)propan-1-one?
The canonical SMILES for 3-[3-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperidin-1-yl)propan-1-one is CC1CCN(C(=O)CCc2nc(CN3CCN(C(=O)c4ccccc4F)CC3)no2)CC1.
What is the InChIKey of 3-[3-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperidin-1-yl)propan-1-one?
The InChIKey is VNQOQGDHFZEGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN5O3/c1-17-8-10-28(11-9-17)22(30)7-6-21-25-20(26-32-21)16-27-12-14-29(15-13-27)23(31)18-4-2-3-5-19(18)24/h2-5,17H,6-16H2,1H3.
What are the key properties of 3-[3-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperidin-1-yl)propan-1-one?
3-[3-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperidin-1-yl)propan-1-one has a molecular weight of 443.52 g/mol, XLogP of 2.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 46278459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).