tert-butyl 4-[4-(4-fluorophenyl)-5-(2-fluoro-4-pyridinyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate

C24H25F2N3O3 — CID 20594115

IUPACtert-butyl 4-[4-(4-fluorophenyl)-5-(2-fluoro-4-pyridinyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(F)c3)o2)CC1
InChIInChI=1S/C24H25F2N3O3/c1-24(2,3)32-23(30)29-12-9-16(10-13-29)22-28-20(15-4-6-18(25)7-5-15)21(31-22)17-8-11-27-19(26)14-17/h4-8,11,14,16H,9-10,12-13H2,1-3H3
InChIKeyJZAXHMBCFPQDJH-UHFFFAOYSA-N
MW441.48 g/mol
LogP5.80
Rot. Bonds3

About tert-butyl 4-[4-(4-fluorophenyl)-5-(2-fluoro-4-pyridinyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate

tert-butyl 4-[4-(4-fluorophenyl)-5-(2-fluoro-4-pyridinyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate (PubChem CID 20594115) has the molecular formula C24H25F2N3O3 and a molecular weight of 441.48 g/mol. Its IUPAC name is tert-butyl 4-[4-(4-fluorophenyl)-5-(2-fluoro-4-pyridinyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(4-fluorophenyl)-5-(2-fluoro-4-pyridinyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate
PubChem CID20594115
Molecular FormulaC24H25F2N3O3
Molecular Weight441.48 g/mol
Exact Mass441.19
IUPAC Nametert-butyl 4-[4-(4-fluorophenyl)-5-(2-fluoro-4-pyridinyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(F)c3)o2)CC1
InChIInChI=1S/C24H25F2N3O3/c1-24(2,3)32-23(30)29-12-9-16(10-13-29)22-28-20(15-4-6-18(25)7-5-15)21(31-22)17-8-11-27-19(26)14-17/h4-8,11,14,16H,9-10,12-13H2,1-3H3
InChIKeyJZAXHMBCFPQDJH-UHFFFAOYSA-N
XLogP5.80
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.48
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(4-fluorophenyl)-5-(2-fluoro-4-pyridinyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(4-fluorophenyl)-5-(2-fluoro-4-pyridinyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate (CID 20594115) is tert-butyl 4-[4-(4-fluorophenyl)-5-(2-fluoro-4-pyridinyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(4-fluorophenyl)-5-(2-fluoro-4-pyridinyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(4-fluorophenyl)-5-(2-fluoro-4-pyridinyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(F)c3)o2)CC1.
What is the InChIKey of tert-butyl 4-[4-(4-fluorophenyl)-5-(2-fluoro-4-pyridinyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate?
The InChIKey is JZAXHMBCFPQDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N3O3/c1-24(2,3)32-23(30)29-12-9-16(10-13-29)22-28-20(15-4-6-18(25)7-5-15)21(31-22)17-8-11-27-19(26)14-17/h4-8,11,14,16H,9-10,12-13H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(4-fluorophenyl)-5-(2-fluoro-4-pyridinyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-(4-fluorophenyl)-5-(2-fluoro-4-pyridinyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate has a molecular weight of 441.48 g/mol, XLogP of 5.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(4-fluorophenyl)-5-(2-fluoro-4-pyridinyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 20594115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).