3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[2-(1,2,4-triazol-1-yl)ethyl]benzamide

C18H17F3N6O2 — CID 122517072

IUPAC3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[2-(1,2,4-triazol-1-yl)ethyl]benzamide
SMILESNCc1cc(Oc2cccc(C(=O)NCCn3cncn3)c2)nc(C(F)(F)F)c1
InChIInChI=1S/C18H17F3N6O2/c19-18(20,21)15-6-12(9-22)7-16(26-15)29-14-3-1-2-13(8-14)17(28)24-4-5-27-11-23-10-25-27/h1-3,6-8,10-11H,4-5,9,22H2,(H,24,28)
InChIKeyZMCQQCBOZIGNRV-UHFFFAOYSA-N
MW406.37 g/mol
LogP2.37
Rot. Bonds7

About 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[2-(1,2,4-triazol-1-yl)ethyl]benzamide

3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[2-(1,2,4-triazol-1-yl)ethyl]benzamide (PubChem CID 122517072) has the molecular formula C18H17F3N6O2 and a molecular weight of 406.37 g/mol. Its IUPAC name is 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[2-(1,2,4-triazol-1-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[2-(1,2,4-triazol-1-yl)ethyl]benzamide
PubChem CID122517072
Molecular FormulaC18H17F3N6O2
Molecular Weight406.37 g/mol
Exact Mass406.14
IUPAC Name3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[2-(1,2,4-triazol-1-yl)ethyl]benzamide
SMILESNCc1cc(Oc2cccc(C(=O)NCCn3cncn3)c2)nc(C(F)(F)F)c1
InChIInChI=1S/C18H17F3N6O2/c19-18(20,21)15-6-12(9-22)7-16(26-15)29-14-3-1-2-13(8-14)17(28)24-4-5-27-11-23-10-25-27/h1-3,6-8,10-11H,4-5,9,22H2,(H,24,28)
InChIKeyZMCQQCBOZIGNRV-UHFFFAOYSA-N
XLogP2.37
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.37
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[2-(1,2,4-triazol-1-yl)ethyl]benzamide?
The IUPAC name of 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[2-(1,2,4-triazol-1-yl)ethyl]benzamide (CID 122517072) is 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[2-(1,2,4-triazol-1-yl)ethyl]benzamide.
What is the SMILES notation for 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[2-(1,2,4-triazol-1-yl)ethyl]benzamide?
The canonical SMILES for 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[2-(1,2,4-triazol-1-yl)ethyl]benzamide is NCc1cc(Oc2cccc(C(=O)NCCn3cncn3)c2)nc(C(F)(F)F)c1.
What is the InChIKey of 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[2-(1,2,4-triazol-1-yl)ethyl]benzamide?
The InChIKey is ZMCQQCBOZIGNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N6O2/c19-18(20,21)15-6-12(9-22)7-16(26-15)29-14-3-1-2-13(8-14)17(28)24-4-5-27-11-23-10-25-27/h1-3,6-8,10-11H,4-5,9,22H2,(H,24,28).
What are the key properties of 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[2-(1,2,4-triazol-1-yl)ethyl]benzamide?
3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[2-(1,2,4-triazol-1-yl)ethyl]benzamide has a molecular weight of 406.37 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[2-(1,2,4-triazol-1-yl)ethyl]benzamide is sourced from PubChem (CID 122517072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).