1-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone

C21H19F3N4O2 — CID 91817089

IUPAC1-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1cccc(C(F)(F)F)c1)N1CC(n2cc(COc3ccccc3)nn2)C1
InChIInChI=1S/C21H19F3N4O2/c22-21(23,24)16-6-4-5-15(9-16)10-20(29)27-12-18(13-27)28-11-17(25-26-28)14-30-19-7-2-1-3-8-19/h1-9,11,18H,10,12-14H2
InChIKeyCXIXZTFJTCUHAW-UHFFFAOYSA-N
MW416.40 g/mol
LogP3.50
Rot. Bonds6

About 1-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone

1-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone (PubChem CID 91817089) has the molecular formula C21H19F3N4O2 and a molecular weight of 416.40 g/mol. Its IUPAC name is 1-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
PubChem CID91817089
Molecular FormulaC21H19F3N4O2
Molecular Weight416.40 g/mol
Exact Mass416.15
IUPAC Name1-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1cccc(C(F)(F)F)c1)N1CC(n2cc(COc3ccccc3)nn2)C1
InChIInChI=1S/C21H19F3N4O2/c22-21(23,24)16-6-4-5-15(9-16)10-20(29)27-12-18(13-27)28-11-17(25-26-28)14-30-19-7-2-1-3-8-19/h1-9,11,18H,10,12-14H2
InChIKeyCXIXZTFJTCUHAW-UHFFFAOYSA-N
XLogP3.50
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone (CID 91817089) is 1-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone is O=C(Cc1cccc(C(F)(F)F)c1)N1CC(n2cc(COc3ccccc3)nn2)C1.
What is the InChIKey of 1-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is CXIXZTFJTCUHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O2/c22-21(23,24)16-6-4-5-15(9-16)10-20(29)27-12-18(13-27)28-11-17(25-26-28)14-30-19-7-2-1-3-8-19/h1-9,11,18H,10,12-14H2.
What are the key properties of 1-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone?
1-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 416.40 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 91817089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).