2-(4-chloro-3-fluorophenoxy)-1-[3-[[4-[(4-chlorophenoxy)methyl]triazol-1-yl]methyl]azetidin-1-yl]ethanone

C21H19Cl2FN4O3 — CID 154877222

IUPAC2-(4-chloro-3-fluorophenoxy)-1-[3-[[4-[(4-chlorophenoxy)methyl]triazol-1-yl]methyl]azetidin-1-yl]ethanone
SMILESO=C(COc1ccc(Cl)c(F)c1)N1CC(Cn2cc(COc3ccc(Cl)cc3)nn2)C1
InChIInChI=1S/C21H19Cl2FN4O3/c22-15-1-3-17(4-2-15)30-12-16-11-28(26-25-16)10-14-8-27(9-14)21(29)13-31-18-5-6-19(23)20(24)7-18/h1-7,11,14H,8-10,12-13H2
InChIKeyBCQNTSMDMLCCHM-UHFFFAOYSA-N
MW465.31 g/mol
LogP3.84
Rot. Bonds8

About 2-(4-chloro-3-fluorophenoxy)-1-[3-[[4-[(4-chlorophenoxy)methyl]triazol-1-yl]methyl]azetidin-1-yl]ethanone

2-(4-chloro-3-fluorophenoxy)-1-[3-[[4-[(4-chlorophenoxy)methyl]triazol-1-yl]methyl]azetidin-1-yl]ethanone (PubChem CID 154877222) has the molecular formula C21H19Cl2FN4O3 and a molecular weight of 465.31 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenoxy)-1-[3-[[4-[(4-chlorophenoxy)methyl]triazol-1-yl]methyl]azetidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chloro-3-fluorophenoxy)-1-[3-[[4-[(4-chlorophenoxy)methyl]triazol-1-yl]methyl]azetidin-1-yl]ethanone
PubChem CID154877222
Molecular FormulaC21H19Cl2FN4O3
Molecular Weight465.31 g/mol
Exact Mass464.08
IUPAC Name2-(4-chloro-3-fluorophenoxy)-1-[3-[[4-[(4-chlorophenoxy)methyl]triazol-1-yl]methyl]azetidin-1-yl]ethanone
SMILESO=C(COc1ccc(Cl)c(F)c1)N1CC(Cn2cc(COc3ccc(Cl)cc3)nn2)C1
InChIInChI=1S/C21H19Cl2FN4O3/c22-15-1-3-17(4-2-15)30-12-16-11-28(26-25-16)10-14-8-27(9-14)21(29)13-31-18-5-6-19(23)20(24)7-18/h1-7,11,14H,8-10,12-13H2
InChIKeyBCQNTSMDMLCCHM-UHFFFAOYSA-N
XLogP3.84
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.31
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-[4-[(4-Fluorophenoxy)methyl]triazol-1-yl]azetidin-1-yl]-2-methylpropan-1-one
CID 87052283
3-(2-chloro-6-fluorophenyl)-1-(3-(4-(phenoxymethyl)-1H-1,2,3-triazol-1-yl)azetidin-1-yl)propan-1-one
CID 91629906
1-(3-(1H-1,2,3-triazol-1-yl)azetidin-1-yl)-2-(4-chlorophenoxy)ethanone
CID 75483915
1-((1-(1-(2-(4-chlorophenoxy)acetyl)azetidin-3-yl)-1H-1,2,3-triazol-4-yl)methyl)pyrrolidin-2-one
CID 91629991
2-(4-chlorophenoxy)-1-[3-[4-[(1S)-1-hydroxyethyl]triazol-1-yl]azetidin-1-yl]-2-methylpropan-1-one
CID 97342649
2-(2,4-Dichlorophenoxy)-1-[4-[2-(1-methyltriazol-4-yl)ethyl]piperazin-1-yl]ethanone
CID 136554842
2-(4-chlorophenoxy)-N-[(3R,6S)-6-[1-[3-(trifluoromethoxy)cyclobutyl]triazol-4-yl]oxan-3-yl]acetamide
CID 137549118
2-(4-chlorophenoxy)-N-[(3S,6R)-6-[1-[3-(trifluoromethoxy)cyclobutyl]triazol-4-yl]oxan-3-yl]acetamide
CID 137549130
2-(4-chloro-3-fluorophenoxy)-N-[3-[1-(3-hydroxycyclobutyl)triazol-4-yl]but-3-enyl]acetamide
CID 142528066
2-(4-chloro-3-fluorophenoxy)-N-[3-[1-[3-(trifluoromethoxy)cyclobutyl]triazol-4-yl]but-3-enyl]acetamide
CID 156382471
2-(4-chloro-3-fluorophenoxy)-N-[3-[1-(3-cyanocyclobutyl)triazol-4-yl]but-3-enyl]acetamide
CID 156382482
2-(4-chloro-3-fluorophenoxy)-N-[4-(1-cyclobutyltriazol-4-yl)but-1-en-2-yl]acetamide
CID 156382818

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenoxy)-1-[3-[[4-[(4-chlorophenoxy)methyl]triazol-1-yl]methyl]azetidin-1-yl]ethanone?
The IUPAC name of 2-(4-chloro-3-fluorophenoxy)-1-[3-[[4-[(4-chlorophenoxy)methyl]triazol-1-yl]methyl]azetidin-1-yl]ethanone (CID 154877222) is 2-(4-chloro-3-fluorophenoxy)-1-[3-[[4-[(4-chlorophenoxy)methyl]triazol-1-yl]methyl]azetidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chloro-3-fluorophenoxy)-1-[3-[[4-[(4-chlorophenoxy)methyl]triazol-1-yl]methyl]azetidin-1-yl]ethanone?
The canonical SMILES for 2-(4-chloro-3-fluorophenoxy)-1-[3-[[4-[(4-chlorophenoxy)methyl]triazol-1-yl]methyl]azetidin-1-yl]ethanone is O=C(COc1ccc(Cl)c(F)c1)N1CC(Cn2cc(COc3ccc(Cl)cc3)nn2)C1.
What is the InChIKey of 2-(4-chloro-3-fluorophenoxy)-1-[3-[[4-[(4-chlorophenoxy)methyl]triazol-1-yl]methyl]azetidin-1-yl]ethanone?
The InChIKey is BCQNTSMDMLCCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2FN4O3/c22-15-1-3-17(4-2-15)30-12-16-11-28(26-25-16)10-14-8-27(9-14)21(29)13-31-18-5-6-19(23)20(24)7-18/h1-7,11,14H,8-10,12-13H2.
What are the key properties of 2-(4-chloro-3-fluorophenoxy)-1-[3-[[4-[(4-chlorophenoxy)methyl]triazol-1-yl]methyl]azetidin-1-yl]ethanone?
2-(4-chloro-3-fluorophenoxy)-1-[3-[[4-[(4-chlorophenoxy)methyl]triazol-1-yl]methyl]azetidin-1-yl]ethanone has a molecular weight of 465.31 g/mol, XLogP of 3.84, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-fluorophenoxy)-1-[3-[[4-[(4-chlorophenoxy)methyl]triazol-1-yl]methyl]azetidin-1-yl]ethanone is sourced from PubChem (CID 154877222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).