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

C20H17F3N4O2 — CID 91629895

IUPAC[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cccc(C(F)(F)F)c1)N1CC(n2cc(COc3ccccc3)nn2)C1
InChIInChI=1S/C20H17F3N4O2/c21-20(22,23)15-6-4-5-14(9-15)19(28)26-11-17(12-26)27-10-16(24-25-27)13-29-18-7-2-1-3-8-18/h1-10,17H,11-13H2
InChIKeyUWWBBWWYGSCTNJ-UHFFFAOYSA-N
MW402.38 g/mol
LogP3.57
Rot. Bonds5

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

[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone (PubChem CID 91629895) has the molecular formula C20H17F3N4O2 and a molecular weight of 402.38 g/mol. Its IUPAC name is [3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
PubChem CID91629895
Molecular FormulaC20H17F3N4O2
Molecular Weight402.38 g/mol
Exact Mass402.13
IUPAC Name[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cccc(C(F)(F)F)c1)N1CC(n2cc(COc3ccccc3)nn2)C1
InChIInChI=1S/C20H17F3N4O2/c21-20(22,23)15-6-4-5-14(9-15)19(28)26-11-17(12-26)27-10-16(24-25-27)13-29-18-7-2-1-3-8-18/h1-10,17H,11-13H2
InChIKeyUWWBBWWYGSCTNJ-UHFFFAOYSA-N
XLogP3.57
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone (CID 91629895) is [3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone is O=C(c1cccc(C(F)(F)F)c1)N1CC(n2cc(COc3ccccc3)nn2)C1.
What is the InChIKey of [3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
The InChIKey is UWWBBWWYGSCTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O2/c21-20(22,23)15-6-4-5-14(9-15)19(28)26-11-17(12-26)27-10-16(24-25-27)13-29-18-7-2-1-3-8-18/h1-10,17H,11-13H2.
What are the key properties of [3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone has a molecular weight of 402.38 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 91629895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).