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

C17H18F3N3O4S — CID 122516832

IUPAC3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2-methylsulfonylethyl)benzamide
SMILESCS(=O)(=O)CCNC(=O)c1cccc(Oc2cc(CN)cc(C(F)(F)F)n2)c1
InChIInChI=1S/C17H18F3N3O4S/c1-28(25,26)6-5-22-16(24)12-3-2-4-13(9-12)27-15-8-11(10-21)7-14(23-15)17(18,19)20/h2-4,7-9H,5-6,10,21H2,1H3,(H,22,24)
InChIKeySHBHYINHXNTBRP-UHFFFAOYSA-N
MW417.41 g/mol
LogP2.13
Rot. Bonds7

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

3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2-methylsulfonylethyl)benzamide (PubChem CID 122516832) has the molecular formula C17H18F3N3O4S and a molecular weight of 417.41 g/mol. Its IUPAC name is 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2-methylsulfonylethyl)benzamide.

Molecular Properties

Compound Name3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2-methylsulfonylethyl)benzamide
PubChem CID122516832
Molecular FormulaC17H18F3N3O4S
Molecular Weight417.41 g/mol
Exact Mass417.10
IUPAC Name3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2-methylsulfonylethyl)benzamide
SMILESCS(=O)(=O)CCNC(=O)c1cccc(Oc2cc(CN)cc(C(F)(F)F)n2)c1
InChIInChI=1S/C17H18F3N3O4S/c1-28(25,26)6-5-22-16(24)12-3-2-4-13(9-12)27-15-8-11(10-21)7-14(23-15)17(18,19)20/h2-4,7-9H,5-6,10,21H2,1H3,(H,22,24)
InChIKeySHBHYINHXNTBRP-UHFFFAOYSA-N
XLogP2.13
TPSA111.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2-methylsulfonylethyl)benzamide with MolForge

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Related Compounds

3-[4-(aminomethyl)-6-(trifluoromethyl)pyridin-2-yl]oxy-N-methoxybenzamide;hydrochloride
CID 122516830
3-[4-(aminomethyl)-6-(trifluoromethyl)pyridin-2-yl]oxy-N-phenylbenzamide;hydrochloride
CID 122516959
[3-[4-(aminomethyl)-6-(trifluoromethyl)pyridin-2-yl]oxyphenyl]-[(3R)-3-aminopyrrolidin-1-yl]methanone;dihydrochloride
CID 132253106
3-[4-(aminomethyl)-6-(trifluoromethyl)pyridin-2-yl]oxy-N-(2-sulfamoylethyl)benzamide;hydrochloride
CID 132253144
3-[4-(aminomethyl)-6-(trifluoromethyl)pyridin-2-yl]oxy-N-[(2R)-2,3-dihydroxypropyl]benzamide;hydrochloride
CID 132253151
3-methoxy-N-(2-(N-(pyridin-2-ylmethyl)sulfamoyl)ethyl)benzamide
CID 7618083
6-[4-(4-fluorophenoxy)phenyl]-N-[2-(methanesulfonamido)ethyl]pyridine-2-carboxamide
CID 56646560
US11072585, Example 68
CID 122516803
US11072585, Example 66
CID 122516806
US11072585, Example 9
CID 122516810
US11072585, Example 21
CID 122516813
US11072585, Example 27
CID 122516834

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2-methylsulfonylethyl)benzamide?
The IUPAC name of 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2-methylsulfonylethyl)benzamide (CID 122516832) is 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2-methylsulfonylethyl)benzamide.
What is the SMILES notation for 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2-methylsulfonylethyl)benzamide?
The canonical SMILES for 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2-methylsulfonylethyl)benzamide is CS(=O)(=O)CCNC(=O)c1cccc(Oc2cc(CN)cc(C(F)(F)F)n2)c1.
What is the InChIKey of 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2-methylsulfonylethyl)benzamide?
The InChIKey is SHBHYINHXNTBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O4S/c1-28(25,26)6-5-22-16(24)12-3-2-4-13(9-12)27-15-8-11(10-21)7-14(23-15)17(18,19)20/h2-4,7-9H,5-6,10,21H2,1H3,(H,22,24).
What are the key properties of 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2-methylsulfonylethyl)benzamide?
3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2-methylsulfonylethyl)benzamide has a molecular weight of 417.41 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2-methylsulfonylethyl)benzamide is sourced from PubChem (CID 122516832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).