tert-butyl 4-[3-[3-fluoro-4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]piperazine-1-carboxylate

C26H31FN4O4 — CID 18540190

IUPACtert-butyl 4-[3-[3-fluoro-4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCCOc2ccc(-c3noc(-c4ccccc4)n3)c(F)c2)CC1
InChIInChI=1S/C26H31FN4O4/c1-26(2,3)34-25(32)31-15-13-30(14-16-31)12-7-17-33-20-10-11-21(22(27)18-20)23-28-24(35-29-23)19-8-5-4-6-9-19/h4-6,8-11,18H,7,12-17H2,1-3H3
InChIKeyFCZPVKAHLUSQCG-UHFFFAOYSA-N
MW482.56 g/mol
LogP4.86
Rot. Bonds7

About tert-butyl 4-[3-[3-fluoro-4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]piperazine-1-carboxylate

tert-butyl 4-[3-[3-fluoro-4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]piperazine-1-carboxylate (PubChem CID 18540190) has the molecular formula C26H31FN4O4 and a molecular weight of 482.56 g/mol. Its IUPAC name is tert-butyl 4-[3-[3-fluoro-4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[3-fluoro-4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]piperazine-1-carboxylate
PubChem CID18540190
Molecular FormulaC26H31FN4O4
Molecular Weight482.56 g/mol
Exact Mass482.23
IUPAC Nametert-butyl 4-[3-[3-fluoro-4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCCOc2ccc(-c3noc(-c4ccccc4)n3)c(F)c2)CC1
InChIInChI=1S/C26H31FN4O4/c1-26(2,3)34-25(32)31-15-13-30(14-16-31)12-7-17-33-20-10-11-21(22(27)18-20)23-28-24(35-29-23)19-8-5-4-6-9-19/h4-6,8-11,18H,7,12-17H2,1-3H3
InChIKeyFCZPVKAHLUSQCG-UHFFFAOYSA-N
XLogP4.86
TPSA80.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[3-fluoro-4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[3-fluoro-4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]piperazine-1-carboxylate (CID 18540190) is tert-butyl 4-[3-[3-fluoro-4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[3-fluoro-4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[3-fluoro-4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCCOc2ccc(-c3noc(-c4ccccc4)n3)c(F)c2)CC1.
What is the InChIKey of tert-butyl 4-[3-[3-fluoro-4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]piperazine-1-carboxylate?
The InChIKey is FCZPVKAHLUSQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN4O4/c1-26(2,3)34-25(32)31-15-13-30(14-16-31)12-7-17-33-20-10-11-21(22(27)18-20)23-28-24(35-29-23)19-8-5-4-6-9-19/h4-6,8-11,18H,7,12-17H2,1-3H3.
What are the key properties of tert-butyl 4-[3-[3-fluoro-4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]piperazine-1-carboxylate?
tert-butyl 4-[3-[3-fluoro-4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]piperazine-1-carboxylate has a molecular weight of 482.56 g/mol, XLogP of 4.86, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[3-fluoro-4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]piperazine-1-carboxylate is sourced from PubChem (CID 18540190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).