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

C23H26F2N4O3 — CID 86903929

IUPAC4-[3-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
SMILESCC(c1ccc(F)cc1F)N1CCN(CC(O)Cn2c(-c3ccccc3)noc2=O)CC1
InChIInChI=1S/C23H26F2N4O3/c1-16(20-8-7-18(24)13-21(20)25)28-11-9-27(10-12-28)14-19(30)15-29-22(26-32-23(29)31)17-5-3-2-4-6-17/h2-8,13,16,19,30H,9-12,14-15H2,1H3
InChIKeyBUKLXUKRKVNQOS-UHFFFAOYSA-N
MW444.48 g/mol
LogP2.52
Rot. Bonds7

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

4-[3-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one (PubChem CID 86903929) has the molecular formula C23H26F2N4O3 and a molecular weight of 444.48 g/mol. Its IUPAC name is 4-[3-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name4-[3-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
PubChem CID86903929
Molecular FormulaC23H26F2N4O3
Molecular Weight444.48 g/mol
Exact Mass444.20
IUPAC Name4-[3-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
SMILESCC(c1ccc(F)cc1F)N1CCN(CC(O)Cn2c(-c3ccccc3)noc2=O)CC1
InChIInChI=1S/C23H26F2N4O3/c1-16(20-8-7-18(24)13-21(20)25)28-11-9-27(10-12-28)14-19(30)15-29-22(26-32-23(29)31)17-5-3-2-4-6-17/h2-8,13,16,19,30H,9-12,14-15H2,1H3
InChIKeyBUKLXUKRKVNQOS-UHFFFAOYSA-N
XLogP2.52
TPSA74.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,5S)-4-[bis(4-fluorophenyl)methyl]-5-(1-hydroxyethyl)-2-methylpiperazine-1-carboxylic acid
CID 170433698
4-[3-[4-[(4-Fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 86903786
4-[2-Hydroxy-3-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]propyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 86903790
4-[3-[2-[(3-Fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 86903865
4-[3-[4-(3-Fluoro-4-methylbenzoyl)piperazin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 86903869
4-[2-Hydroxy-3-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]propyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 86903897
4-[3-[(2,6-Difluorophenyl)methyl-ethylamino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 86903915
4-[3-[4-(2,6-Difluorobenzoyl)piperazin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 86903923
4-[3-[Cyclopropyl-[2-(3-fluorophenyl)ethyl]amino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 86949538
4-[2-Hydroxy-3-[4-(2,2,3,3-tetrafluoropropyl)piperazin-1-yl]propyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 86952545
4-[2-Hydroxy-3-[methyl(3,3,3-trifluoropropyl)amino]propyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 111111249
4-[3-[2,2-Difluoroethyl(methyl)amino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 111111265

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one?
The IUPAC name of 4-[3-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one (CID 86903929) is 4-[3-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 4-[3-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one?
The canonical SMILES for 4-[3-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one is CC(c1ccc(F)cc1F)N1CCN(CC(O)Cn2c(-c3ccccc3)noc2=O)CC1.
What is the InChIKey of 4-[3-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one?
The InChIKey is BUKLXUKRKVNQOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N4O3/c1-16(20-8-7-18(24)13-21(20)25)28-11-9-27(10-12-28)14-19(30)15-29-22(26-32-23(29)31)17-5-3-2-4-6-17/h2-8,13,16,19,30H,9-12,14-15H2,1H3.
What are the key properties of 4-[3-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one?
4-[3-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one has a molecular weight of 444.48 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 86903929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).