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

C17H16F3N7O2 — CID 122516858

IUPAC3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[2-(tetrazol-1-yl)ethyl]benzamide
SMILESNCc1cc(Oc2cccc(C(=O)NCCn3cnnn3)c2)nc(C(F)(F)F)c1
InChIInChI=1S/C17H16F3N7O2/c18-17(19,20)14-6-11(9-21)7-15(24-14)29-13-3-1-2-12(8-13)16(28)22-4-5-27-10-23-25-26-27/h1-3,6-8,10H,4-5,9,21H2,(H,22,28)
InChIKeyAJZDHLHTTJRNQJ-UHFFFAOYSA-N
MW407.36 g/mol
LogP1.77
Rot. Bonds7

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

3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[2-(tetrazol-1-yl)ethyl]benzamide (PubChem CID 122516858) has the molecular formula C17H16F3N7O2 and a molecular weight of 407.36 g/mol. Its IUPAC name is 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[2-(tetrazol-1-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[2-(tetrazol-1-yl)ethyl]benzamide
PubChem CID122516858
Molecular FormulaC17H16F3N7O2
Molecular Weight407.36 g/mol
Exact Mass407.13
IUPAC Name3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[2-(tetrazol-1-yl)ethyl]benzamide
SMILESNCc1cc(Oc2cccc(C(=O)NCCn3cnnn3)c2)nc(C(F)(F)F)c1
InChIInChI=1S/C17H16F3N7O2/c18-17(19,20)14-6-11(9-21)7-15(24-14)29-13-3-1-2-12(8-13)16(28)22-4-5-27-10-23-25-26-27/h1-3,6-8,10H,4-5,9,21H2,(H,22,28)
InChIKeyAJZDHLHTTJRNQJ-UHFFFAOYSA-N
XLogP1.77
TPSA120.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.36
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[2-(tetrazol-1-yl)ethyl]benzamide?
The IUPAC name of 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[2-(tetrazol-1-yl)ethyl]benzamide (CID 122516858) is 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[2-(tetrazol-1-yl)ethyl]benzamide.
What is the SMILES notation for 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[2-(tetrazol-1-yl)ethyl]benzamide?
The canonical SMILES for 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[2-(tetrazol-1-yl)ethyl]benzamide is NCc1cc(Oc2cccc(C(=O)NCCn3cnnn3)c2)nc(C(F)(F)F)c1.
What is the InChIKey of 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[2-(tetrazol-1-yl)ethyl]benzamide?
The InChIKey is AJZDHLHTTJRNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N7O2/c18-17(19,20)14-6-11(9-21)7-15(24-14)29-13-3-1-2-12(8-13)16(28)22-4-5-27-10-23-25-26-27/h1-3,6-8,10H,4-5,9,21H2,(H,22,28).
What are the key properties of 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[2-(tetrazol-1-yl)ethyl]benzamide?
3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[2-(tetrazol-1-yl)ethyl]benzamide has a molecular weight of 407.36 g/mol, XLogP of 1.77, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[2-(tetrazol-1-yl)ethyl]benzamide is sourced from PubChem (CID 122516858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).