3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[(4-fluorophenyl)methyl]benzamide

C21H17F4N3O2 — CID 122516878

IUPAC3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[(4-fluorophenyl)methyl]benzamide
SMILESNCc1cc(Oc2cccc(C(=O)NCc3ccc(F)cc3)c2)nc(C(F)(F)F)c1
InChIInChI=1S/C21H17F4N3O2/c22-16-6-4-13(5-7-16)12-27-20(29)15-2-1-3-17(10-15)30-19-9-14(11-26)8-18(28-19)21(23,24)25/h1-10H,11-12,26H2,(H,27,29)
InChIKeyGDSLUYKCPYECNN-UHFFFAOYSA-N
MW419.38 g/mol
LogP4.42
Rot. Bonds6

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

3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[(4-fluorophenyl)methyl]benzamide (PubChem CID 122516878) has the molecular formula C21H17F4N3O2 and a molecular weight of 419.38 g/mol. Its IUPAC name is 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[(4-fluorophenyl)methyl]benzamide.

Molecular Properties

Compound Name3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[(4-fluorophenyl)methyl]benzamide
PubChem CID122516878
Molecular FormulaC21H17F4N3O2
Molecular Weight419.38 g/mol
Exact Mass419.13
IUPAC Name3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[(4-fluorophenyl)methyl]benzamide
SMILESNCc1cc(Oc2cccc(C(=O)NCc3ccc(F)cc3)c2)nc(C(F)(F)F)c1
InChIInChI=1S/C21H17F4N3O2/c22-16-6-4-13(5-7-16)12-27-20(29)15-2-1-3-17(10-15)30-19-9-14(11-26)8-18(28-19)21(23,24)25/h1-10H,11-12,26H2,(H,27,29)
InChIKeyGDSLUYKCPYECNN-UHFFFAOYSA-N
XLogP4.42
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.38
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[(4-fluorophenyl)methyl]benzamide?
The IUPAC name of 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[(4-fluorophenyl)methyl]benzamide (CID 122516878) is 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[(4-fluorophenyl)methyl]benzamide.
What is the SMILES notation for 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[(4-fluorophenyl)methyl]benzamide?
The canonical SMILES for 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[(4-fluorophenyl)methyl]benzamide is NCc1cc(Oc2cccc(C(=O)NCc3ccc(F)cc3)c2)nc(C(F)(F)F)c1.
What is the InChIKey of 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[(4-fluorophenyl)methyl]benzamide?
The InChIKey is GDSLUYKCPYECNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N3O2/c22-16-6-4-13(5-7-16)12-27-20(29)15-2-1-3-17(10-15)30-19-9-14(11-26)8-18(28-19)21(23,24)25/h1-10H,11-12,26H2,(H,27,29).
What are the key properties of 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[(4-fluorophenyl)methyl]benzamide?
3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[(4-fluorophenyl)methyl]benzamide has a molecular weight of 419.38 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[(4-fluorophenyl)methyl]benzamide is sourced from PubChem (CID 122516878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).