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

C17H18BrFN6O4 — CID 71089126

IUPAC2-[5-[2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-4,5-dihydro-1,3-oxazol-4-yl]tetrazol-1-yl]acetic acid
SMILESO=C(O)Cn1nnnc1C1COC(N2CCC(Oc3cc(F)ccc3Br)CC2)=N1
InChIInChI=1S/C17H18BrFN6O4/c18-12-2-1-10(19)7-14(12)29-11-3-5-24(6-4-11)17-20-13(9-28-17)16-21-22-23-25(16)8-15(26)27/h1-2,7,11,13H,3-6,8-9H2,(H,26,27)
InChIKeyZWRKSCQWKQYYOI-UHFFFAOYSA-N
MW469.27 g/mol
LogP1.63
Rot. Bonds5

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

2-[5-[2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-4,5-dihydro-1,3-oxazol-4-yl]tetrazol-1-yl]acetic acid (PubChem CID 71089126) has the molecular formula C17H18BrFN6O4 and a molecular weight of 469.27 g/mol. Its IUPAC name is 2-[5-[2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-4,5-dihydro-1,3-oxazol-4-yl]tetrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-4,5-dihydro-1,3-oxazol-4-yl]tetrazol-1-yl]acetic acid
PubChem CID71089126
Molecular FormulaC17H18BrFN6O4
Molecular Weight469.27 g/mol
Exact Mass468.06
IUPAC Name2-[5-[2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-4,5-dihydro-1,3-oxazol-4-yl]tetrazol-1-yl]acetic acid
SMILESO=C(O)Cn1nnnc1C1COC(N2CCC(Oc3cc(F)ccc3Br)CC2)=N1
InChIInChI=1S/C17H18BrFN6O4/c18-12-2-1-10(19)7-14(12)29-11-3-5-24(6-4-11)17-20-13(9-28-17)16-21-22-23-25(16)8-15(26)27/h1-2,7,11,13H,3-6,8-9H2,(H,26,27)
InChIKeyZWRKSCQWKQYYOI-UHFFFAOYSA-N
XLogP1.63
TPSA114.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.27
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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
3-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 66696800
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
5-bromo-2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]pyrimidine
CID 68820780
2-[5-[3-[3-(2-bromo-5-fluorophenoxy)cyclopentyl]oxy-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid
CID 68594563
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
[5-[2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,3-oxazol-4-yl]tetrazol-2-yl] acetate
CID 151575284
(3S)-3-(2-bromo-5-fluorophenoxy)oxolane
CID 118590561
2-[3-[3-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]butanoic acid
CID 66696824

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-4,5-dihydro-1,3-oxazol-4-yl]tetrazol-1-yl]acetic acid?
The IUPAC name of 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) is 2-[5-[2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-4,5-dihydro-1,3-oxazol-4-yl]tetrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-4,5-dihydro-1,3-oxazol-4-yl]tetrazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-[2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-4,5-dihydro-1,3-oxazol-4-yl]tetrazol-1-yl]acetic acid is O=C(O)Cn1nnnc1C1COC(N2CCC(Oc3cc(F)ccc3Br)CC2)=N1.
What is the InChIKey of 2-[5-[2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-4,5-dihydro-1,3-oxazol-4-yl]tetrazol-1-yl]acetic acid?
The InChIKey is ZWRKSCQWKQYYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrFN6O4/c18-12-2-1-10(19)7-14(12)29-11-3-5-24(6-4-11)17-20-13(9-28-17)16-21-22-23-25(16)8-15(26)27/h1-2,7,11,13H,3-6,8-9H2,(H,26,27).
What are the key properties of 2-[5-[2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-4,5-dihydro-1,3-oxazol-4-yl]tetrazol-1-yl]acetic acid?
2-[5-[2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-4,5-dihydro-1,3-oxazol-4-yl]tetrazol-1-yl]acetic acid has a molecular weight of 469.27 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-4,5-dihydro-1,3-oxazol-4-yl]tetrazol-1-yl]acetic acid is sourced from PubChem (CID 71089126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).