4-[2-hydroxy-3-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]propyl]-3-phenyl-1,2,4-oxadiazol-5-one

C18H21F3N4O4 — CID 86903897

IUPAC4-[2-hydroxy-3-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]propyl]-3-phenyl-1,2,4-oxadiazol-5-one
SMILESO=C(CC(F)(F)F)N1CCN(CC(O)Cn2c(-c3ccccc3)noc2=O)CC1
InChIInChI=1S/C18H21F3N4O4/c19-18(20,21)10-15(27)24-8-6-23(7-9-24)11-14(26)12-25-16(22-29-17(25)28)13-4-2-1-3-5-13/h1-5,14,26H,6-12H2
InChIKeySSQGXQGIOBGGMX-UHFFFAOYSA-N
MW414.38 g/mol
LogP0.96
Rot. Bonds6

About 4-[2-hydroxy-3-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]propyl]-3-phenyl-1,2,4-oxadiazol-5-one

4-[2-hydroxy-3-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]propyl]-3-phenyl-1,2,4-oxadiazol-5-one (PubChem CID 86903897) has the molecular formula C18H21F3N4O4 and a molecular weight of 414.38 g/mol. Its IUPAC name is 4-[2-hydroxy-3-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]propyl]-3-phenyl-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name4-[2-hydroxy-3-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]propyl]-3-phenyl-1,2,4-oxadiazol-5-one
PubChem CID86903897
Molecular FormulaC18H21F3N4O4
Molecular Weight414.38 g/mol
Exact Mass414.15
IUPAC Name4-[2-hydroxy-3-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]propyl]-3-phenyl-1,2,4-oxadiazol-5-one
SMILESO=C(CC(F)(F)F)N1CCN(CC(O)Cn2c(-c3ccccc3)noc2=O)CC1
InChIInChI=1S/C18H21F3N4O4/c19-18(20,21)10-15(27)24-8-6-23(7-9-24)11-14(26)12-25-16(22-29-17(25)28)13-4-2-1-3-5-13/h1-5,14,26H,6-12H2
InChIKeySSQGXQGIOBGGMX-UHFFFAOYSA-N
XLogP0.96
TPSA91.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.38
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-[4-(3-Fluoro-4-methylbenzoyl)piperazin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 86903869
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-[4-[1-(2,4-Difluorophenyl)ethyl]piperazin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 86903929
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-[3-[3,3-Bis(trifluoromethyl)pyrrolidin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 86967237
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
4-[3-[2,2-Difluoroethyl(propan-2-yl)amino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 112334286

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-3-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]propyl]-3-phenyl-1,2,4-oxadiazol-5-one?
The IUPAC name of 4-[2-hydroxy-3-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]propyl]-3-phenyl-1,2,4-oxadiazol-5-one (CID 86903897) is 4-[2-hydroxy-3-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]propyl]-3-phenyl-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 4-[2-hydroxy-3-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]propyl]-3-phenyl-1,2,4-oxadiazol-5-one?
The canonical SMILES for 4-[2-hydroxy-3-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]propyl]-3-phenyl-1,2,4-oxadiazol-5-one is O=C(CC(F)(F)F)N1CCN(CC(O)Cn2c(-c3ccccc3)noc2=O)CC1.
What is the InChIKey of 4-[2-hydroxy-3-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]propyl]-3-phenyl-1,2,4-oxadiazol-5-one?
The InChIKey is SSQGXQGIOBGGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O4/c19-18(20,21)10-15(27)24-8-6-23(7-9-24)11-14(26)12-25-16(22-29-17(25)28)13-4-2-1-3-5-13/h1-5,14,26H,6-12H2.
What are the key properties of 4-[2-hydroxy-3-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]propyl]-3-phenyl-1,2,4-oxadiazol-5-one?
4-[2-hydroxy-3-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]propyl]-3-phenyl-1,2,4-oxadiazol-5-one has a molecular weight of 414.38 g/mol, XLogP of 0.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-3-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]propyl]-3-phenyl-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 86903897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).