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3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[3-(1,1-difluoroethyl)phenyl]benzamide

C22H18F5N3O2 — CID 139297566

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[3-(1,1-difluoroethyl)phenyl]benzamide
SMILESCC(F)(F)c1cccc(NC(=O)c2cccc(Oc3cc(CN)cc(C(F)(F)F)n3)c2)c1
InChIInChI=1S/C22H18F5N3O2/c1-21(23,24)15-5-3-6-16(11-15)29-20(31)14-4-2-7-17(10-14)32-19-9-13(12-28)8-18(30-19)22(25,26)27/h2-11H,12,28H2,1H3,(H,29,31)
InChIKeyUQVGFGGTKOISKF-UHFFFAOYSA-N
MW451.40 g/mol
LogP5.72
Rot. Bonds6

About 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[3-(1,1-difluoroethyl)phenyl]benzamide

3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[3-(1,1-difluoroethyl)phenyl]benzamide (PubChem CID 139297566) has the molecular formula C22H18F5N3O2 and a molecular weight of 451.40 g/mol. Its IUPAC name is 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[3-(1,1-difluoroethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[3-(1,1-difluoroethyl)phenyl]benzamide
PubChem CID139297566
Molecular FormulaC22H18F5N3O2
Molecular Weight451.40 g/mol
Exact Mass451.13
IUPAC Name3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[3-(1,1-difluoroethyl)phenyl]benzamide
SMILESCC(F)(F)c1cccc(NC(=O)c2cccc(Oc3cc(CN)cc(C(F)(F)F)n3)c2)c1
InChIInChI=1S/C22H18F5N3O2/c1-21(23,24)15-5-3-6-16(11-15)29-20(31)14-4-2-7-17(10-14)32-19-9-13(12-28)8-18(30-19)22(25,26)27/h2-11H,12,28H2,1H3,(H,29,31)
InChIKeyUQVGFGGTKOISKF-UHFFFAOYSA-N
XLogP5.72
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.40
LogP ≤ 55.72
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-[3-(1,1-difluoroethyl)phenyl]benzamide?
The IUPAC name of 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[3-(1,1-difluoroethyl)phenyl]benzamide (CID 139297566) is 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[3-(1,1-difluoroethyl)phenyl]benzamide.
What is the SMILES notation for 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[3-(1,1-difluoroethyl)phenyl]benzamide?
The canonical SMILES for 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[3-(1,1-difluoroethyl)phenyl]benzamide is CC(F)(F)c1cccc(NC(=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]-N-[3-(1,1-difluoroethyl)phenyl]benzamide?
The InChIKey is UQVGFGGTKOISKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F5N3O2/c1-21(23,24)15-5-3-6-16(11-15)29-20(31)14-4-2-7-17(10-14)32-19-9-13(12-28)8-18(30-19)22(25,26)27/h2-11H,12,28H2,1H3,(H,29,31).
What are the key properties of 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[3-(1,1-difluoroethyl)phenyl]benzamide?
3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[3-(1,1-difluoroethyl)phenyl]benzamide has a molecular weight of 451.40 g/mol, XLogP of 5.72, 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-[3-(1,1-difluoroethyl)phenyl]benzamide is sourced from PubChem (CID 139297566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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