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

C18H22F4N4O3 — CID 86952545

IUPAC4-[2-hydroxy-3-[4-(2,2,3,3-tetrafluoropropyl)piperazin-1-yl]propyl]-3-phenyl-1,2,4-oxadiazol-5-one
SMILESO=c1onc(-c2ccccc2)n1CC(O)CN1CCN(CC(F)(F)C(F)F)CC1
InChIInChI=1S/C18H22F4N4O3/c19-16(20)18(21,22)12-25-8-6-24(7-9-25)10-14(27)11-26-15(23-29-17(26)28)13-4-2-1-3-5-13/h1-5,14,16,27H,6-12H2
InChIKeyDGYIZIAMSMVBDB-UHFFFAOYSA-N
MW418.39 g/mol
LogP1.38
Rot. Bonds8

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

4-[2-hydroxy-3-[4-(2,2,3,3-tetrafluoropropyl)piperazin-1-yl]propyl]-3-phenyl-1,2,4-oxadiazol-5-one (PubChem CID 86952545) has the molecular formula C18H22F4N4O3 and a molecular weight of 418.39 g/mol. Its IUPAC name is 4-[2-hydroxy-3-[4-(2,2,3,3-tetrafluoropropyl)piperazin-1-yl]propyl]-3-phenyl-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name4-[2-hydroxy-3-[4-(2,2,3,3-tetrafluoropropyl)piperazin-1-yl]propyl]-3-phenyl-1,2,4-oxadiazol-5-one
PubChem CID86952545
Molecular FormulaC18H22F4N4O3
Molecular Weight418.39 g/mol
Exact Mass418.16
IUPAC Name4-[2-hydroxy-3-[4-(2,2,3,3-tetrafluoropropyl)piperazin-1-yl]propyl]-3-phenyl-1,2,4-oxadiazol-5-one
SMILESO=c1onc(-c2ccccc2)n1CC(O)CN1CCN(CC(F)(F)C(F)F)CC1
InChIInChI=1S/C18H22F4N4O3/c19-16(20)18(21,22)12-25-8-6-24(7-9-25)10-14(27)11-26-15(23-29-17(26)28)13-4-2-1-3-5-13/h1-5,14,16,27H,6-12H2
InChIKeyDGYIZIAMSMVBDB-UHFFFAOYSA-N
XLogP1.38
TPSA74.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.39
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[(E)-C-(2,5-difluorophenyl)-N-hydroxycarbonimidoyl]piperazine-1-carboxylate
CID 59252321
tert-butyl 4-[(E)-N-hydroxy-C-(2,3,5-trifluorophenyl)carbonimidoyl]piperazine-1-carboxylate
CID 59252334
tert-butyl 4-[(E)-C-(2-fluorophenyl)-N-hydroxycarbonimidoyl]piperazine-1-carboxylate
CID 59598532
tert-butyl 4-[C-(2,5-difluorophenyl)-N-hydroxycarbonimidoyl]piperazine-1-carboxylate
CID 72262021
tert-butyl 4-[N-hydroxy-C-(2,3,5-trifluorophenyl)carbonimidoyl]piperazine-1-carboxylate
CID 72262022
tert-butyl 4-[C-(2-fluorophenyl)-N-hydroxycarbonimidoyl]piperazine-1-carboxylate
CID 72335706
4-{(2,5-Difluoro-phenyl)-[(E)-hydroxyimino]-methyl}-piperazine-1-carboxylic acid tert-butyl ester
CID 86640228
tert-butyl 4-[(Z)-N-hydroxy-C-(2,3,5-trifluorophenyl)carbonimidoyl]piperazine-1-carboxylate
CID 87303538
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-[2-Hydroxy-3-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]propyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 86903897

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-3-[4-(2,2,3,3-tetrafluoropropyl)piperazin-1-yl]propyl]-3-phenyl-1,2,4-oxadiazol-5-one?
The IUPAC name of 4-[2-hydroxy-3-[4-(2,2,3,3-tetrafluoropropyl)piperazin-1-yl]propyl]-3-phenyl-1,2,4-oxadiazol-5-one (CID 86952545) is 4-[2-hydroxy-3-[4-(2,2,3,3-tetrafluoropropyl)piperazin-1-yl]propyl]-3-phenyl-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 4-[2-hydroxy-3-[4-(2,2,3,3-tetrafluoropropyl)piperazin-1-yl]propyl]-3-phenyl-1,2,4-oxadiazol-5-one?
The canonical SMILES for 4-[2-hydroxy-3-[4-(2,2,3,3-tetrafluoropropyl)piperazin-1-yl]propyl]-3-phenyl-1,2,4-oxadiazol-5-one is O=c1onc(-c2ccccc2)n1CC(O)CN1CCN(CC(F)(F)C(F)F)CC1.
What is the InChIKey of 4-[2-hydroxy-3-[4-(2,2,3,3-tetrafluoropropyl)piperazin-1-yl]propyl]-3-phenyl-1,2,4-oxadiazol-5-one?
The InChIKey is DGYIZIAMSMVBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F4N4O3/c19-16(20)18(21,22)12-25-8-6-24(7-9-25)10-14(27)11-26-15(23-29-17(26)28)13-4-2-1-3-5-13/h1-5,14,16,27H,6-12H2.
What are the key properties of 4-[2-hydroxy-3-[4-(2,2,3,3-tetrafluoropropyl)piperazin-1-yl]propyl]-3-phenyl-1,2,4-oxadiazol-5-one?
4-[2-hydroxy-3-[4-(2,2,3,3-tetrafluoropropyl)piperazin-1-yl]propyl]-3-phenyl-1,2,4-oxadiazol-5-one has a molecular weight of 418.39 g/mol, XLogP of 1.38, 8 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-(2,2,3,3-tetrafluoropropyl)piperazin-1-yl]propyl]-3-phenyl-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 86952545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).