[5-[2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,3-oxazol-4-yl]tetrazol-2-yl] acetate

C17H16BrFN6O4 — CID 151575284

IUPAC[5-[2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,3-oxazol-4-yl]tetrazol-2-yl] acetate
SMILESCC(=O)On1nnc(-c2coc(N3CCC(Oc4cc(F)ccc4Br)CC3)n2)n1
InChIInChI=1S/C17H16BrFN6O4/c1-10(26)29-25-22-16(21-23-25)14-9-27-17(20-14)24-6-4-12(5-7-24)28-15-8-11(19)2-3-13(15)18/h2-3,8-9,12H,4-7H2,1H3
InChIKeyQFHZQVWMPSOCRR-UHFFFAOYSA-N
MW467.26 g/mol
LogP2.25
Rot. Bonds5

About [5-[2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,3-oxazol-4-yl]tetrazol-2-yl] acetate

[5-[2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,3-oxazol-4-yl]tetrazol-2-yl] acetate (PubChem CID 151575284) has the molecular formula C17H16BrFN6O4 and a molecular weight of 467.26 g/mol. Its IUPAC name is [5-[2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,3-oxazol-4-yl]tetrazol-2-yl] acetate.

Molecular Properties

Compound Name[5-[2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,3-oxazol-4-yl]tetrazol-2-yl] acetate
PubChem CID151575284
Molecular FormulaC17H16BrFN6O4
Molecular Weight467.26 g/mol
Exact Mass466.04
IUPAC Name[5-[2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,3-oxazol-4-yl]tetrazol-2-yl] acetate
SMILESCC(=O)On1nnc(-c2coc(N3CCC(Oc4cc(F)ccc4Br)CC3)n2)n1
InChIInChI=1S/C17H16BrFN6O4/c1-10(26)29-25-22-16(21-23-25)14-9-27-17(20-14)24-6-4-12(5-7-24)28-15-8-11(19)2-3-13(15)18/h2-3,8-9,12H,4-7H2,1H3
InChIKeyQFHZQVWMPSOCRR-UHFFFAOYSA-N
XLogP2.25
TPSA108.40 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.26
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,3-oxazol-4-yl]tetrazol-1-yl]acetic acid
CID 59738186
ethyl 2-[5-[2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,3-oxazol-4-yl]tetrazol-1-yl]acetate
CID 90758406
[5-[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]pyrazin-2-yl]tetrazol-2-yl] butanoate
CID 175263110
ethyl 2-[5-[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,2,4-oxadiazol-3-yl]tetrazol-2-yl]acetate
CID 90967015
5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-3-(2H-tetrazol-5-yl)-1,2,4-oxadiazole
CID 141208894
3-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 66696800
5-bromo-2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]pyrimidine
CID 68820780
2-[3-[3-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]butanoic acid
CID 66696824
2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,3-benzothiazole
CID 56671917
2-[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]triazolo[4,5-d]pyrimidin-2-yl]acetic acid
CID 25204790
2-[5-[2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-4,5-dihydro-1,3-oxazol-4-yl]tetrazol-1-yl]acetic acid
CID 71089126
2-[5-[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]tetrazol-1-yl]butanoic acid
CID 66696801

Frequently Asked Questions

What is the IUPAC name of [5-[2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,3-oxazol-4-yl]tetrazol-2-yl] acetate?
The IUPAC name of [5-[2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,3-oxazol-4-yl]tetrazol-2-yl] acetate (CID 151575284) is [5-[2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,3-oxazol-4-yl]tetrazol-2-yl] acetate.
What is the SMILES notation for [5-[2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,3-oxazol-4-yl]tetrazol-2-yl] acetate?
The canonical SMILES for [5-[2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,3-oxazol-4-yl]tetrazol-2-yl] acetate is CC(=O)On1nnc(-c2coc(N3CCC(Oc4cc(F)ccc4Br)CC3)n2)n1.
What is the InChIKey of [5-[2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,3-oxazol-4-yl]tetrazol-2-yl] acetate?
The InChIKey is QFHZQVWMPSOCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrFN6O4/c1-10(26)29-25-22-16(21-23-25)14-9-27-17(20-14)24-6-4-12(5-7-24)28-15-8-11(19)2-3-13(15)18/h2-3,8-9,12H,4-7H2,1H3.
What are the key properties of [5-[2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,3-oxazol-4-yl]tetrazol-2-yl] acetate?
[5-[2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,3-oxazol-4-yl]tetrazol-2-yl] acetate has a molecular weight of 467.26 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,3-oxazol-4-yl]tetrazol-2-yl] acetate is sourced from PubChem (CID 151575284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).