[5-[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]pyrazin-2-yl]tetrazol-2-yl] butanoate

C20H21BrFN7O3 — CID 175263110

IUPAC[5-[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]pyrazin-2-yl]tetrazol-2-yl] butanoate
SMILESCCCC(=O)On1nnc(-c2cnc(N3CCC(Oc4cc(F)ccc4Br)CC3)cn2)n1
InChIInChI=1S/C20H21BrFN7O3/c1-2-3-19(30)32-29-26-20(25-27-29)16-11-24-18(12-23-16)28-8-6-14(7-9-28)31-17-10-13(22)4-5-15(17)21/h4-5,10-12,14H,2-3,6-9H2,1H3
InChIKeyNTSNODGEJZHBAP-UHFFFAOYSA-N
MW506.34 g/mol
LogP2.83
Rot. Bonds7

About [5-[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]pyrazin-2-yl]tetrazol-2-yl] butanoate

[5-[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]pyrazin-2-yl]tetrazol-2-yl] butanoate (PubChem CID 175263110) has the molecular formula C20H21BrFN7O3 and a molecular weight of 506.34 g/mol. Its IUPAC name is [5-[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]pyrazin-2-yl]tetrazol-2-yl] butanoate.

Molecular Properties

Compound Name[5-[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]pyrazin-2-yl]tetrazol-2-yl] butanoate
PubChem CID175263110
Molecular FormulaC20H21BrFN7O3
Molecular Weight506.34 g/mol
Exact Mass505.09
IUPAC Name[5-[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]pyrazin-2-yl]tetrazol-2-yl] butanoate
SMILESCCCC(=O)On1nnc(-c2cnc(N3CCC(Oc4cc(F)ccc4Br)CC3)cn2)n1
InChIInChI=1S/C20H21BrFN7O3/c1-2-3-19(30)32-29-26-20(25-27-29)16-11-24-18(12-23-16)28-8-6-14(7-9-28)31-17-10-13(22)4-5-15(17)21/h4-5,10-12,14H,2-3,6-9H2,1H3
InChIKeyNTSNODGEJZHBAP-UHFFFAOYSA-N
XLogP2.83
TPSA108.15 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.34
LogP ≤ 52.83
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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Frequently Asked Questions

What is the IUPAC name of [5-[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]pyrazin-2-yl]tetrazol-2-yl] butanoate?
The IUPAC name of [5-[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]pyrazin-2-yl]tetrazol-2-yl] butanoate (CID 175263110) is [5-[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]pyrazin-2-yl]tetrazol-2-yl] butanoate.
What is the SMILES notation for [5-[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]pyrazin-2-yl]tetrazol-2-yl] butanoate?
The canonical SMILES for [5-[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]pyrazin-2-yl]tetrazol-2-yl] butanoate is CCCC(=O)On1nnc(-c2cnc(N3CCC(Oc4cc(F)ccc4Br)CC3)cn2)n1.
What is the InChIKey of [5-[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]pyrazin-2-yl]tetrazol-2-yl] butanoate?
The InChIKey is NTSNODGEJZHBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrFN7O3/c1-2-3-19(30)32-29-26-20(25-27-29)16-11-24-18(12-23-16)28-8-6-14(7-9-28)31-17-10-13(22)4-5-15(17)21/h4-5,10-12,14H,2-3,6-9H2,1H3.
What are the key properties of [5-[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]pyrazin-2-yl]tetrazol-2-yl] butanoate?
[5-[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]pyrazin-2-yl]tetrazol-2-yl] butanoate has a molecular weight of 506.34 g/mol, XLogP of 2.83, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]pyrazin-2-yl]tetrazol-2-yl] butanoate is sourced from PubChem (CID 175263110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).