[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-[3-(methoxymethyl)azetidin-1-yl]methanone

C19H20F3N3O3 — CID 122516803

IUPAC[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-[3-(methoxymethyl)azetidin-1-yl]methanone
SMILESCOCC1CN(C(=O)c2cccc(Oc3cc(CN)cc(C(F)(F)F)n3)c2)C1
InChIInChI=1S/C19H20F3N3O3/c1-27-11-13-9-25(10-13)18(26)14-3-2-4-15(7-14)28-17-6-12(8-23)5-16(24-17)19(20,21)22/h2-7,13H,8-11,23H2,1H3
InChIKeyXNZLGZUMPGXVDF-UHFFFAOYSA-N
MW395.38 g/mol
LogP3.07
Rot. Bonds6

About [3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-[3-(methoxymethyl)azetidin-1-yl]methanone

[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-[3-(methoxymethyl)azetidin-1-yl]methanone (PubChem CID 122516803) has the molecular formula C19H20F3N3O3 and a molecular weight of 395.38 g/mol. Its IUPAC name is [3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-[3-(methoxymethyl)azetidin-1-yl]methanone.

Molecular Properties

Compound Name[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-[3-(methoxymethyl)azetidin-1-yl]methanone
PubChem CID122516803
Molecular FormulaC19H20F3N3O3
Molecular Weight395.38 g/mol
Exact Mass395.15
IUPAC Name[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-[3-(methoxymethyl)azetidin-1-yl]methanone
SMILESCOCC1CN(C(=O)c2cccc(Oc3cc(CN)cc(C(F)(F)F)n3)c2)C1
InChIInChI=1S/C19H20F3N3O3/c1-27-11-13-9-25(10-13)18(26)14-3-2-4-15(7-14)28-17-6-12(8-23)5-16(24-17)19(20,21)22/h2-7,13H,8-11,23H2,1H3
InChIKeyXNZLGZUMPGXVDF-UHFFFAOYSA-N
XLogP3.07
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-[3-(methoxymethyl)azetidin-1-yl]methanone?
The IUPAC name of [3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-[3-(methoxymethyl)azetidin-1-yl]methanone (CID 122516803) is [3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-[3-(methoxymethyl)azetidin-1-yl]methanone.
What is the SMILES notation for [3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-[3-(methoxymethyl)azetidin-1-yl]methanone?
The canonical SMILES for [3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-[3-(methoxymethyl)azetidin-1-yl]methanone is COCC1CN(C(=O)c2cccc(Oc3cc(CN)cc(C(F)(F)F)n3)c2)C1.
What is the InChIKey of [3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-[3-(methoxymethyl)azetidin-1-yl]methanone?
The InChIKey is XNZLGZUMPGXVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O3/c1-27-11-13-9-25(10-13)18(26)14-3-2-4-15(7-14)28-17-6-12(8-23)5-16(24-17)19(20,21)22/h2-7,13H,8-11,23H2,1H3.
What are the key properties of [3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-[3-(methoxymethyl)azetidin-1-yl]methanone?
[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-[3-(methoxymethyl)azetidin-1-yl]methanone has a molecular weight of 395.38 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-[3-(methoxymethyl)azetidin-1-yl]methanone is sourced from PubChem (CID 122516803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).