3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(oxetan-3-yl)benzamide

C17H16F3N3O3 — CID 122516857

IUPAC3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(oxetan-3-yl)benzamide
SMILESNCc1cc(Oc2cccc(C(=O)NC3COC3)c2)nc(C(F)(F)F)c1
InChIInChI=1S/C17H16F3N3O3/c18-17(19,20)14-4-10(7-21)5-15(23-14)26-13-3-1-2-11(6-13)16(24)22-12-8-25-9-12/h1-6,12H,7-9,21H2,(H,22,24)
InChIKeyJIMDQTNPLVRAES-UHFFFAOYSA-N
MW367.33 g/mol
LogP2.48
Rot. Bonds5

About 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(oxetan-3-yl)benzamide

3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(oxetan-3-yl)benzamide (PubChem CID 122516857) has the molecular formula C17H16F3N3O3 and a molecular weight of 367.33 g/mol. Its IUPAC name is 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(oxetan-3-yl)benzamide.

Molecular Properties

Compound Name3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(oxetan-3-yl)benzamide
PubChem CID122516857
Molecular FormulaC17H16F3N3O3
Molecular Weight367.33 g/mol
Exact Mass367.11
IUPAC Name3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(oxetan-3-yl)benzamide
SMILESNCc1cc(Oc2cccc(C(=O)NC3COC3)c2)nc(C(F)(F)F)c1
InChIInChI=1S/C17H16F3N3O3/c18-17(19,20)14-4-10(7-21)5-15(23-14)26-13-3-1-2-11(6-13)16(24)22-12-8-25-9-12/h1-6,12H,7-9,21H2,(H,22,24)
InChIKeyJIMDQTNPLVRAES-UHFFFAOYSA-N
XLogP2.48
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.33
LogP ≤ 52.48
H-Bond Donors ≤ 52
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]-N-(oxetan-3-yl)benzamide?
The IUPAC name of 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(oxetan-3-yl)benzamide (CID 122516857) is 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(oxetan-3-yl)benzamide.
What is the SMILES notation for 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(oxetan-3-yl)benzamide?
The canonical SMILES for 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(oxetan-3-yl)benzamide is NCc1cc(Oc2cccc(C(=O)NC3COC3)c2)nc(C(F)(F)F)c1.
What is the InChIKey of 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(oxetan-3-yl)benzamide?
The InChIKey is JIMDQTNPLVRAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O3/c18-17(19,20)14-4-10(7-21)5-15(23-14)26-13-3-1-2-11(6-13)16(24)22-12-8-25-9-12/h1-6,12H,7-9,21H2,(H,22,24).
What are the key properties of 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(oxetan-3-yl)benzamide?
3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(oxetan-3-yl)benzamide has a molecular weight of 367.33 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 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]-N-(oxetan-3-yl)benzamide is sourced from PubChem (CID 122516857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).