1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[3-(tetrazol-1-yl)phenoxy]ethanone

C23H22FN5O2 — CID 4789168

IUPAC1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[3-(tetrazol-1-yl)phenoxy]ethanone
SMILESCc1cc(C(=O)COc2cccc(-n3cnnn3)c2)c(C)n1CCc1ccc(F)cc1
InChIInChI=1S/C23H22FN5O2/c1-16-12-22(17(2)28(16)11-10-18-6-8-19(24)9-7-18)23(30)14-31-21-5-3-4-20(13-21)29-15-25-26-27-29/h3-9,12-13,15H,10-11,14H2,1-2H3
InChIKeyCTZXUSLIMKWMTR-UHFFFAOYSA-N
MW419.46 g/mol
LogP3.72
Rot. Bonds8

About 1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[3-(tetrazol-1-yl)phenoxy]ethanone

1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[3-(tetrazol-1-yl)phenoxy]ethanone (PubChem CID 4789168) has the molecular formula C23H22FN5O2 and a molecular weight of 419.46 g/mol. Its IUPAC name is 1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[3-(tetrazol-1-yl)phenoxy]ethanone.

Molecular Properties

Compound Name1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[3-(tetrazol-1-yl)phenoxy]ethanone
PubChem CID4789168
Molecular FormulaC23H22FN5O2
Molecular Weight419.46 g/mol
Exact Mass419.18
IUPAC Name1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[3-(tetrazol-1-yl)phenoxy]ethanone
SMILESCc1cc(C(=O)COc2cccc(-n3cnnn3)c2)c(C)n1CCc1ccc(F)cc1
InChIInChI=1S/C23H22FN5O2/c1-16-12-22(17(2)28(16)11-10-18-6-8-19(24)9-7-18)23(30)14-31-21-5-3-4-20(13-21)29-15-25-26-27-29/h3-9,12-13,15H,10-11,14H2,1-2H3
InChIKeyCTZXUSLIMKWMTR-UHFFFAOYSA-N
XLogP3.72
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[3-(tetrazol-1-yl)phenoxy]ethanone?
The IUPAC name of 1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[3-(tetrazol-1-yl)phenoxy]ethanone (CID 4789168) is 1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[3-(tetrazol-1-yl)phenoxy]ethanone.
What is the SMILES notation for 1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[3-(tetrazol-1-yl)phenoxy]ethanone?
The canonical SMILES for 1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[3-(tetrazol-1-yl)phenoxy]ethanone is Cc1cc(C(=O)COc2cccc(-n3cnnn3)c2)c(C)n1CCc1ccc(F)cc1.
What is the InChIKey of 1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[3-(tetrazol-1-yl)phenoxy]ethanone?
The InChIKey is CTZXUSLIMKWMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O2/c1-16-12-22(17(2)28(16)11-10-18-6-8-19(24)9-7-18)23(30)14-31-21-5-3-4-20(13-21)29-15-25-26-27-29/h3-9,12-13,15H,10-11,14H2,1-2H3.
What are the key properties of 1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[3-(tetrazol-1-yl)phenoxy]ethanone?
1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[3-(tetrazol-1-yl)phenoxy]ethanone has a molecular weight of 419.46 g/mol, XLogP of 3.72, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[3-(tetrazol-1-yl)phenoxy]ethanone is sourced from PubChem (CID 4789168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).