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

C18H19BrFN7O4 — CID 90967015

IUPACethyl 2-[5-[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,2,4-oxadiazol-3-yl]tetrazol-2-yl]acetate
SMILESCCOC(=O)Cn1nnc(-c2noc(N3CCC(Oc4cc(F)ccc4Br)CC3)n2)n1
InChIInChI=1S/C18H19BrFN7O4/c1-2-29-15(28)10-27-23-17(22-25-27)16-21-18(31-24-16)26-7-5-12(6-8-26)30-14-9-11(20)3-4-13(14)19/h3-4,9,12H,2,5-8,10H2,1H3
InChIKeyISCWYMVJQUHUIN-UHFFFAOYSA-N
MW496.30 g/mol
LogP2.24
Rot. Bonds7

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

ethyl 2-[5-[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,2,4-oxadiazol-3-yl]tetrazol-2-yl]acetate (PubChem CID 90967015) has the molecular formula C18H19BrFN7O4 and a molecular weight of 496.30 g/mol. Its IUPAC name is ethyl 2-[5-[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,2,4-oxadiazol-3-yl]tetrazol-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,2,4-oxadiazol-3-yl]tetrazol-2-yl]acetate
PubChem CID90967015
Molecular FormulaC18H19BrFN7O4
Molecular Weight496.30 g/mol
Exact Mass495.07
IUPAC Nameethyl 2-[5-[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,2,4-oxadiazol-3-yl]tetrazol-2-yl]acetate
SMILESCCOC(=O)Cn1nnc(-c2noc(N3CCC(Oc4cc(F)ccc4Br)CC3)n2)n1
InChIInChI=1S/C18H19BrFN7O4/c1-2-29-15(28)10-27-23-17(22-25-27)16-21-18(31-24-16)26-7-5-12(6-8-26)30-14-9-11(20)3-4-13(14)19/h3-4,9,12H,2,5-8,10H2,1H3
InChIKeyISCWYMVJQUHUIN-UHFFFAOYSA-N
XLogP2.24
TPSA121.29 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.30
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze ethyl 2-[5-[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,2,4-oxadiazol-3-yl]tetrazol-2-yl]acetate with MolForge

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Related Compounds

5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-3-(2H-tetrazol-5-yl)-1,2,4-oxadiazole
CID 141208894
ethyl 2-[5-[2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,3-oxazol-4-yl]tetrazol-1-yl]acetate
CID 90758406
2-[5-[3-[3-(2-bromo-5-fluorophenoxy)cyclopentyl]oxy-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid
CID 68594563
[5-[2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,3-oxazol-4-yl]tetrazol-2-yl] acetate
CID 151575284
2-[5-[2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,3-oxazol-4-yl]tetrazol-1-yl]acetic acid
CID 59738186
[5-[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]pyrazin-2-yl]tetrazol-2-yl] butanoate
CID 175263110
3-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 66696800
2-[5-[3-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid;2-[2-[2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]acetic acid
CID 159447810
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-[5-[3-[4-(5-bromo-2-methylphenoxy)piperidin-1-yl]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid
CID 158005296
2-[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]triazolo[4,5-d]pyrimidin-2-yl]acetic acid
CID 25204790
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 ethyl 2-[5-[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,2,4-oxadiazol-3-yl]tetrazol-2-yl]acetate?
The IUPAC name of ethyl 2-[5-[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,2,4-oxadiazol-3-yl]tetrazol-2-yl]acetate (CID 90967015) is ethyl 2-[5-[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,2,4-oxadiazol-3-yl]tetrazol-2-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,2,4-oxadiazol-3-yl]tetrazol-2-yl]acetate?
The canonical SMILES for ethyl 2-[5-[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,2,4-oxadiazol-3-yl]tetrazol-2-yl]acetate is CCOC(=O)Cn1nnc(-c2noc(N3CCC(Oc4cc(F)ccc4Br)CC3)n2)n1.
What is the InChIKey of ethyl 2-[5-[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,2,4-oxadiazol-3-yl]tetrazol-2-yl]acetate?
The InChIKey is ISCWYMVJQUHUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrFN7O4/c1-2-29-15(28)10-27-23-17(22-25-27)16-21-18(31-24-16)26-7-5-12(6-8-26)30-14-9-11(20)3-4-13(14)19/h3-4,9,12H,2,5-8,10H2,1H3.
What are the key properties of ethyl 2-[5-[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,2,4-oxadiazol-3-yl]tetrazol-2-yl]acetate?
ethyl 2-[5-[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,2,4-oxadiazol-3-yl]tetrazol-2-yl]acetate has a molecular weight of 496.30 g/mol, XLogP of 2.24, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,2,4-oxadiazol-3-yl]tetrazol-2-yl]acetate is sourced from PubChem (CID 90967015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).