1-[3-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]azetidin-1-yl]-2-[6-(trifluoromethyl)oxan-2-yl]ethanone

C20H22ClF3N4O3 — CID 167941190

IUPAC1-[3-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]azetidin-1-yl]-2-[6-(trifluoromethyl)oxan-2-yl]ethanone
SMILESO=C(CC1CCCC(C(F)(F)F)O1)N1CC(n2cc(COc3ccc(Cl)cc3)nn2)C1
InChIInChI=1S/C20H22ClF3N4O3/c21-13-4-6-16(7-5-13)30-12-14-9-28(26-25-14)15-10-27(11-15)19(29)8-17-2-1-3-18(31-17)20(22,23)24/h4-7,9,15,17-18H,1-3,8,10-12H2
InChIKeyMHQMYBRPVLADRJ-UHFFFAOYSA-N
MW458.87 g/mol
LogP3.78
Rot. Bonds6

About 1-[3-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]azetidin-1-yl]-2-[6-(trifluoromethyl)oxan-2-yl]ethanone

1-[3-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]azetidin-1-yl]-2-[6-(trifluoromethyl)oxan-2-yl]ethanone (PubChem CID 167941190) has the molecular formula C20H22ClF3N4O3 and a molecular weight of 458.87 g/mol. Its IUPAC name is 1-[3-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]azetidin-1-yl]-2-[6-(trifluoromethyl)oxan-2-yl]ethanone.

Molecular Properties

Compound Name1-[3-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]azetidin-1-yl]-2-[6-(trifluoromethyl)oxan-2-yl]ethanone
PubChem CID167941190
Molecular FormulaC20H22ClF3N4O3
Molecular Weight458.87 g/mol
Exact Mass458.13
IUPAC Name1-[3-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]azetidin-1-yl]-2-[6-(trifluoromethyl)oxan-2-yl]ethanone
SMILESO=C(CC1CCCC(C(F)(F)F)O1)N1CC(n2cc(COc3ccc(Cl)cc3)nn2)C1
InChIInChI=1S/C20H22ClF3N4O3/c21-13-4-6-16(7-5-13)30-12-14-9-28(26-25-14)15-10-27(11-15)19(29)8-17-2-1-3-18(31-17)20(22,23)24/h4-7,9,15,17-18H,1-3,8,10-12H2
InChIKeyMHQMYBRPVLADRJ-UHFFFAOYSA-N
XLogP3.78
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.87
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-chloro-6-fluorophenyl)-1-(3-(4-(phenoxymethyl)-1H-1,2,3-triazol-1-yl)azetidin-1-yl)propan-1-one
CID 91629906
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-(2,4-difluorophenyl)-1-(3-(4-(phenoxymethyl)-1H-1,2,3-triazol-1-yl)azetidin-1-yl)ethanone
CID 91629949
3-(2-fluorophenyl)-1-(3-(4-(phenoxymethyl)-1H-1,2,3-triazol-1-yl)azetidin-1-yl)propan-1-one
CID 92118214
1-(3-(4-(phenoxymethyl)-1H-1,2,3-triazol-1-yl)azetidin-1-yl)-3-(4-(trifluoromethyl)phenyl)propan-1-one
CID 92118218
3-(3-chloro-4-fluorophenyl)-1-(3-(4-(phenoxymethyl)-1H-1,2,3-triazol-1-yl)azetidin-1-yl)propan-1-one
CID 92118221
3-(4-chloro-3-fluorophenyl)-1-(3-(4-(phenoxymethyl)-1H-1,2,3-triazol-1-yl)azetidin-1-yl)propan-1-one
CID 92118223
3-(4-chloro-3-(trifluoromethyl)phenyl)-1-(3-(4-(phenoxymethyl)-1H-1,2,3-triazol-1-yl)azetidin-1-yl)propan-1-one
CID 92118224
2-(2-chloro-6-fluorophenyl)-1-(3-(4-(phenoxymethyl)-1H-1,2,3-triazol-1-yl)azetidin-1-yl)ethanone
CID 92118272
1-(3-{4-[(4-Fluorophenoxy)methyl]-1H-1,2,3-triazol-1-YL}azetidin-1-YL)-4-phenylbutan-1-one
CID 124048206
2-(4-Chloro-3-fluorophenoxy)-1-[3-[[4-[(4-chlorophenoxy)methyl]triazol-1-yl]methyl]azetidin-1-yl]ethanone
CID 154877222

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]azetidin-1-yl]-2-[6-(trifluoromethyl)oxan-2-yl]ethanone?
The IUPAC name of 1-[3-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]azetidin-1-yl]-2-[6-(trifluoromethyl)oxan-2-yl]ethanone (CID 167941190) is 1-[3-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]azetidin-1-yl]-2-[6-(trifluoromethyl)oxan-2-yl]ethanone.
What is the SMILES notation for 1-[3-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]azetidin-1-yl]-2-[6-(trifluoromethyl)oxan-2-yl]ethanone?
The canonical SMILES for 1-[3-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]azetidin-1-yl]-2-[6-(trifluoromethyl)oxan-2-yl]ethanone is O=C(CC1CCCC(C(F)(F)F)O1)N1CC(n2cc(COc3ccc(Cl)cc3)nn2)C1.
What is the InChIKey of 1-[3-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]azetidin-1-yl]-2-[6-(trifluoromethyl)oxan-2-yl]ethanone?
The InChIKey is MHQMYBRPVLADRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF3N4O3/c21-13-4-6-16(7-5-13)30-12-14-9-28(26-25-14)15-10-27(11-15)19(29)8-17-2-1-3-18(31-17)20(22,23)24/h4-7,9,15,17-18H,1-3,8,10-12H2.
What are the key properties of 1-[3-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]azetidin-1-yl]-2-[6-(trifluoromethyl)oxan-2-yl]ethanone?
1-[3-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]azetidin-1-yl]-2-[6-(trifluoromethyl)oxan-2-yl]ethanone has a molecular weight of 458.87 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]azetidin-1-yl]-2-[6-(trifluoromethyl)oxan-2-yl]ethanone is sourced from PubChem (CID 167941190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).