butyl 3-(3-ethoxy-1,2,4-oxadiazol-5-yl)-5-[3-fluoro-4-(trifluoromethoxy)phenyl]piperidine-1-carboxylate

C21H25F4N3O5 — CID 68792696

IUPACbutyl 3-(3-ethoxy-1,2,4-oxadiazol-5-yl)-5-[3-fluoro-4-(trifluoromethoxy)phenyl]piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CC(c2ccc(OC(F)(F)F)c(F)c2)CC(c2nc(OCC)no2)C1
InChIInChI=1S/C21H25F4N3O5/c1-3-5-8-31-20(29)28-11-14(9-15(12-28)18-26-19(27-33-18)30-4-2)13-6-7-17(16(22)10-13)32-21(23,24)25/h6-7,10,14-15H,3-5,8-9,11-12H2,1-2H3
InChIKeyRFLAVUJOLZJLGZ-UHFFFAOYSA-N
MW475.44 g/mol
LogP5.02
Rot. Bonds8

About butyl 3-(3-ethoxy-1,2,4-oxadiazol-5-yl)-5-[3-fluoro-4-(trifluoromethoxy)phenyl]piperidine-1-carboxylate

butyl 3-(3-ethoxy-1,2,4-oxadiazol-5-yl)-5-[3-fluoro-4-(trifluoromethoxy)phenyl]piperidine-1-carboxylate (PubChem CID 68792696) has the molecular formula C21H25F4N3O5 and a molecular weight of 475.44 g/mol. Its IUPAC name is butyl 3-(3-ethoxy-1,2,4-oxadiazol-5-yl)-5-[3-fluoro-4-(trifluoromethoxy)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 3-(3-ethoxy-1,2,4-oxadiazol-5-yl)-5-[3-fluoro-4-(trifluoromethoxy)phenyl]piperidine-1-carboxylate
PubChem CID68792696
Molecular FormulaC21H25F4N3O5
Molecular Weight475.44 g/mol
Exact Mass475.17
IUPAC Namebutyl 3-(3-ethoxy-1,2,4-oxadiazol-5-yl)-5-[3-fluoro-4-(trifluoromethoxy)phenyl]piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CC(c2ccc(OC(F)(F)F)c(F)c2)CC(c2nc(OCC)no2)C1
InChIInChI=1S/C21H25F4N3O5/c1-3-5-8-31-20(29)28-11-14(9-15(12-28)18-26-19(27-33-18)30-4-2)13-6-7-17(16(22)10-13)32-21(23,24)25/h6-7,10,14-15H,3-5,8-9,11-12H2,1-2H3
InChIKeyRFLAVUJOLZJLGZ-UHFFFAOYSA-N
XLogP5.02
TPSA86.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.44
LogP ≤ 55.02
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 butyl 3-(3-ethoxy-1,2,4-oxadiazol-5-yl)-5-[3-fluoro-4-(trifluoromethoxy)phenyl]piperidine-1-carboxylate?
The IUPAC name of butyl 3-(3-ethoxy-1,2,4-oxadiazol-5-yl)-5-[3-fluoro-4-(trifluoromethoxy)phenyl]piperidine-1-carboxylate (CID 68792696) is butyl 3-(3-ethoxy-1,2,4-oxadiazol-5-yl)-5-[3-fluoro-4-(trifluoromethoxy)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for butyl 3-(3-ethoxy-1,2,4-oxadiazol-5-yl)-5-[3-fluoro-4-(trifluoromethoxy)phenyl]piperidine-1-carboxylate?
The canonical SMILES for butyl 3-(3-ethoxy-1,2,4-oxadiazol-5-yl)-5-[3-fluoro-4-(trifluoromethoxy)phenyl]piperidine-1-carboxylate is CCCCOC(=O)N1CC(c2ccc(OC(F)(F)F)c(F)c2)CC(c2nc(OCC)no2)C1.
What is the InChIKey of butyl 3-(3-ethoxy-1,2,4-oxadiazol-5-yl)-5-[3-fluoro-4-(trifluoromethoxy)phenyl]piperidine-1-carboxylate?
The InChIKey is RFLAVUJOLZJLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F4N3O5/c1-3-5-8-31-20(29)28-11-14(9-15(12-28)18-26-19(27-33-18)30-4-2)13-6-7-17(16(22)10-13)32-21(23,24)25/h6-7,10,14-15H,3-5,8-9,11-12H2,1-2H3.
What are the key properties of butyl 3-(3-ethoxy-1,2,4-oxadiazol-5-yl)-5-[3-fluoro-4-(trifluoromethoxy)phenyl]piperidine-1-carboxylate?
butyl 3-(3-ethoxy-1,2,4-oxadiazol-5-yl)-5-[3-fluoro-4-(trifluoromethoxy)phenyl]piperidine-1-carboxylate has a molecular weight of 475.44 g/mol, XLogP of 5.02, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(3-ethoxy-1,2,4-oxadiazol-5-yl)-5-[3-fluoro-4-(trifluoromethoxy)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 68792696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).