3-[[4-(aminomethyl)-6-methyl-2-pyridinyl]oxy]-N-hex-5-ynylbenzamide;2,2,2-trifluoroacetic acid

C22H24F3N3O4 — CID 159600487

IUPAC3-[[4-(aminomethyl)-6-methyl-2-pyridinyl]oxy]-N-hex-5-ynylbenzamide;2,2,2-trifluoroacetic acid
SMILESC#CCCCCNC(=O)c1cccc(Oc2cc(CN)cc(C)n2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H23N3O2.C2HF3O2/c1-3-4-5-6-10-22-20(24)17-8-7-9-18(13-17)25-19-12-16(14-21)11-15(2)23-19;3-2(4,5)1(6)7/h1,7-9,11-13H,4-6,10,14,21H2,2H3,(H,22,24);(H,6,7)
InChIKeyYFXSUQVAFBFAAG-UHFFFAOYSA-N
MW451.45 g/mol
LogP3.81
Rot. Bonds8

About 3-[[4-(aminomethyl)-6-methyl-2-pyridinyl]oxy]-N-hex-5-ynylbenzamide;2,2,2-trifluoroacetic acid

3-[[4-(aminomethyl)-6-methyl-2-pyridinyl]oxy]-N-hex-5-ynylbenzamide;2,2,2-trifluoroacetic acid (PubChem CID 159600487) has the molecular formula C22H24F3N3O4 and a molecular weight of 451.45 g/mol. Its IUPAC name is 3-[[4-(aminomethyl)-6-methyl-2-pyridinyl]oxy]-N-hex-5-ynylbenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[4-(aminomethyl)-6-methyl-2-pyridinyl]oxy]-N-hex-5-ynylbenzamide;2,2,2-trifluoroacetic acid
PubChem CID159600487
Molecular FormulaC22H24F3N3O4
Molecular Weight451.45 g/mol
Exact Mass451.17
IUPAC Name3-[[4-(aminomethyl)-6-methyl-2-pyridinyl]oxy]-N-hex-5-ynylbenzamide;2,2,2-trifluoroacetic acid
SMILESC#CCCCCNC(=O)c1cccc(Oc2cc(CN)cc(C)n2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H23N3O2.C2HF3O2/c1-3-4-5-6-10-22-20(24)17-8-7-9-18(13-17)25-19-12-16(14-21)11-15(2)23-19;3-2(4,5)1(6)7/h1,7-9,11-13H,4-6,10,14,21H2,2H3,(H,22,24);(H,6,7)
InChIKeyYFXSUQVAFBFAAG-UHFFFAOYSA-N
XLogP3.81
TPSA114.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.45
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[[4-(aminomethyl)-6-methyl-2-pyridinyl]oxy]-N-hex-5-ynylbenzamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

3-[[4-(aminomethyl)-6-methyl-2-pyridinyl]oxy]-N-[2-(dimethylamino)ethyl]benzamide;methane
CID 158757538
N-hex-5-ynyl-3-propan-2-yloxybenzamide
CID 114158546
3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-hydroxybenzamide
CID 122516842
3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
CID 122516902
methyl (3R)-3-[[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]amino]pent-4-ynoate;hydrochloride
CID 140828487
3-[[4-(aminomethyl)-2-pyridinyl]oxy]-N-(2-methoxyethyl)benzamide
CID 122516140
3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[3-(1,1-difluoroethyl)phenyl]benzamide
CID 139297566
3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2H-tetrazol-5-ylmethyl)benzamide;hydrochloride
CID 122517061
3-fluoro-N-hex-5-ynyl-4-methylbenzamide
CID 103757933
4-[[4-(aminomethyl)-6-methyl-2-pyridinyl]oxy]benzamide
CID 114765241
N-octyl-3-pyridin-2-yloxybenzamide
CID 90596511
N-hexyl-3-pyridin-2-yloxybenzamide
CID 90596510

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(aminomethyl)-6-methyl-2-pyridinyl]oxy]-N-hex-5-ynylbenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[4-(aminomethyl)-6-methyl-2-pyridinyl]oxy]-N-hex-5-ynylbenzamide;2,2,2-trifluoroacetic acid (CID 159600487) is 3-[[4-(aminomethyl)-6-methyl-2-pyridinyl]oxy]-N-hex-5-ynylbenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[4-(aminomethyl)-6-methyl-2-pyridinyl]oxy]-N-hex-5-ynylbenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[4-(aminomethyl)-6-methyl-2-pyridinyl]oxy]-N-hex-5-ynylbenzamide;2,2,2-trifluoroacetic acid is C#CCCCCNC(=O)c1cccc(Oc2cc(CN)cc(C)n2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[[4-(aminomethyl)-6-methyl-2-pyridinyl]oxy]-N-hex-5-ynylbenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is YFXSUQVAFBFAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2.C2HF3O2/c1-3-4-5-6-10-22-20(24)17-8-7-9-18(13-17)25-19-12-16(14-21)11-15(2)23-19;3-2(4,5)1(6)7/h1,7-9,11-13H,4-6,10,14,21H2,2H3,(H,22,24);(H,6,7).
What are the key properties of 3-[[4-(aminomethyl)-6-methyl-2-pyridinyl]oxy]-N-hex-5-ynylbenzamide;2,2,2-trifluoroacetic acid?
3-[[4-(aminomethyl)-6-methyl-2-pyridinyl]oxy]-N-hex-5-ynylbenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 451.45 g/mol, XLogP of 3.81, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(aminomethyl)-6-methyl-2-pyridinyl]oxy]-N-hex-5-ynylbenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159600487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).