4-[3-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one

C22H22F2N4O4 — CID 86903923

IUPAC4-[3-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
SMILESO=C(c1c(F)cccc1F)N1CCN(CC(O)Cn2c(-c3ccccc3)noc2=O)CC1
InChIInChI=1S/C22H22F2N4O4/c23-17-7-4-8-18(24)19(17)21(30)27-11-9-26(10-12-27)13-16(29)14-28-20(25-32-22(28)31)15-5-2-1-3-6-15/h1-8,16,29H,9-14H2
InChIKeyHCSADNWDWMRPLE-UHFFFAOYSA-N
MW444.44 g/mol
LogP1.60
Rot. Bonds6

About 4-[3-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one

4-[3-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one (PubChem CID 86903923) has the molecular formula C22H22F2N4O4 and a molecular weight of 444.44 g/mol. Its IUPAC name is 4-[3-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name4-[3-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
PubChem CID86903923
Molecular FormulaC22H22F2N4O4
Molecular Weight444.44 g/mol
Exact Mass444.16
IUPAC Name4-[3-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
SMILESO=C(c1c(F)cccc1F)N1CCN(CC(O)Cn2c(-c3ccccc3)noc2=O)CC1
InChIInChI=1S/C22H22F2N4O4/c23-17-7-4-8-18(24)19(17)21(30)27-11-9-26(10-12-27)13-16(29)14-28-20(25-32-22(28)31)15-5-2-1-3-6-15/h1-8,16,29H,9-14H2
InChIKeyHCSADNWDWMRPLE-UHFFFAOYSA-N
XLogP1.60
TPSA91.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[3-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one with MolForge

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Related Compounds

4-[3-[4-[2-(diethylamino)acetyl]piperazin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 86903928
4-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 86903781
4-[2-hydroxy-3-(2-methylmorpholin-4-yl)propyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 111104453
4-[3-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 86903950
4-[(2S)-2-hydroxy-3-[(3R)-3-methylpiperidin-1-yl]propyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 95149826
4-[3-(2,2-dimethylthiomorpholin-4-yl)-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 111930101
4-[2-hydroxy-3-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 86903919
N-butyl-1-[2-hydroxy-3-(5-oxo-3-phenyl-1,2,4-oxadiazol-4-yl)propyl]-N-methylpiperidine-4-carboxamide
CID 86903873
4-[3-(3,5-dimethylmorpholin-4-yl)-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 111452484
4-[3-(4,5-dimethylimidazol-1-yl)-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 111123300
4-[2-hydroxy-3-(7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 75512218
[4-(3-amino-2-methylpropyl)piperazin-1-yl]-(2,6-difluorophenyl)methanone
CID 43251946

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one?
The IUPAC name of 4-[3-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one (CID 86903923) is 4-[3-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 4-[3-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one?
The canonical SMILES for 4-[3-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one is O=C(c1c(F)cccc1F)N1CCN(CC(O)Cn2c(-c3ccccc3)noc2=O)CC1.
What is the InChIKey of 4-[3-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one?
The InChIKey is HCSADNWDWMRPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O4/c23-17-7-4-8-18(24)19(17)21(30)27-11-9-26(10-12-27)13-16(29)14-28-20(25-32-22(28)31)15-5-2-1-3-6-15/h1-8,16,29H,9-14H2.
What are the key properties of 4-[3-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one?
4-[3-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one has a molecular weight of 444.44 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 86903923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).