3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2-hydroxyethyl)-N-methylbenzamide

C17H18F3N3O3 — CID 122516864

IUPAC3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2-hydroxyethyl)-N-methylbenzamide
SMILESCN(CCO)C(=O)c1cccc(Oc2cc(CN)cc(C(F)(F)F)n2)c1
InChIInChI=1S/C17H18F3N3O3/c1-23(5-6-24)16(25)12-3-2-4-13(9-12)26-15-8-11(10-21)7-14(22-15)17(18,19)20/h2-4,7-9,24H,5-6,10,21H2,1H3
InChIKeyLWQPNBSCXAHNRY-UHFFFAOYSA-N
MW369.34 g/mol
LogP2.42
Rot. Bonds6

About 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2-hydroxyethyl)-N-methylbenzamide

3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2-hydroxyethyl)-N-methylbenzamide (PubChem CID 122516864) has the molecular formula C17H18F3N3O3 and a molecular weight of 369.34 g/mol. Its IUPAC name is 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2-hydroxyethyl)-N-methylbenzamide.

Molecular Properties

Compound Name3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2-hydroxyethyl)-N-methylbenzamide
PubChem CID122516864
Molecular FormulaC17H18F3N3O3
Molecular Weight369.34 g/mol
Exact Mass369.13
IUPAC Name3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2-hydroxyethyl)-N-methylbenzamide
SMILESCN(CCO)C(=O)c1cccc(Oc2cc(CN)cc(C(F)(F)F)n2)c1
InChIInChI=1S/C17H18F3N3O3/c1-23(5-6-24)16(25)12-3-2-4-13(9-12)26-15-8-11(10-21)7-14(22-15)17(18,19)20/h2-4,7-9,24H,5-6,10,21H2,1H3
InChIKeyLWQPNBSCXAHNRY-UHFFFAOYSA-N
XLogP2.42
TPSA88.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.34
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2-hydroxyethyl)-N-methylbenzamide?
The IUPAC name of 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2-hydroxyethyl)-N-methylbenzamide (CID 122516864) is 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2-hydroxyethyl)-N-methylbenzamide.
What is the SMILES notation for 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2-hydroxyethyl)-N-methylbenzamide?
The canonical SMILES for 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2-hydroxyethyl)-N-methylbenzamide is CN(CCO)C(=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-hydroxyethyl)-N-methylbenzamide?
The InChIKey is LWQPNBSCXAHNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O3/c1-23(5-6-24)16(25)12-3-2-4-13(9-12)26-15-8-11(10-21)7-14(22-15)17(18,19)20/h2-4,7-9,24H,5-6,10,21H2,1H3.
What are the key properties of 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2-hydroxyethyl)-N-methylbenzamide?
3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2-hydroxyethyl)-N-methylbenzamide has a molecular weight of 369.34 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2-hydroxyethyl)-N-methylbenzamide is sourced from PubChem (CID 122516864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).