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

C18H20F3N3O3 — CID 122516871

IUPAC3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2-hydroxy-2-methylpropyl)benzamide
SMILESCC(C)(O)CNC(=O)c1cccc(Oc2cc(CN)cc(C(F)(F)F)n2)c1
InChIInChI=1S/C18H20F3N3O3/c1-17(2,26)10-23-16(25)12-4-3-5-13(8-12)27-15-7-11(9-22)6-14(24-15)18(19,20)21/h3-8,26H,9-10,22H2,1-2H3,(H,23,25)
InChIKeyCJYDQTAWSHWBIT-UHFFFAOYSA-N
MW383.37 g/mol
LogP2.85
Rot. Bonds6

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

3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2-hydroxy-2-methylpropyl)benzamide (PubChem CID 122516871) has the molecular formula C18H20F3N3O3 and a molecular weight of 383.37 g/mol. Its IUPAC name is 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2-hydroxy-2-methylpropyl)benzamide.

Molecular Properties

Compound Name3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2-hydroxy-2-methylpropyl)benzamide
PubChem CID122516871
Molecular FormulaC18H20F3N3O3
Molecular Weight383.37 g/mol
Exact Mass383.15
IUPAC Name3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2-hydroxy-2-methylpropyl)benzamide
SMILESCC(C)(O)CNC(=O)c1cccc(Oc2cc(CN)cc(C(F)(F)F)n2)c1
InChIInChI=1S/C18H20F3N3O3/c1-17(2,26)10-23-16(25)12-4-3-5-13(8-12)27-15-7-11(9-22)6-14(24-15)18(19,20)21/h3-8,26H,9-10,22H2,1-2H3,(H,23,25)
InChIKeyCJYDQTAWSHWBIT-UHFFFAOYSA-N
XLogP2.85
TPSA97.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.37
LogP ≤ 52.85
H-Bond Donors ≤ 53
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-hydroxy-2-methylpropyl)benzamide?
The IUPAC name of 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2-hydroxy-2-methylpropyl)benzamide (CID 122516871) is 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2-hydroxy-2-methylpropyl)benzamide.
What is the SMILES notation for 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2-hydroxy-2-methylpropyl)benzamide?
The canonical SMILES for 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2-hydroxy-2-methylpropyl)benzamide is CC(C)(O)CNC(=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-hydroxy-2-methylpropyl)benzamide?
The InChIKey is CJYDQTAWSHWBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O3/c1-17(2,26)10-23-16(25)12-4-3-5-13(8-12)27-15-7-11(9-22)6-14(24-15)18(19,20)21/h3-8,26H,9-10,22H2,1-2H3,(H,23,25).
What are the key properties of 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2-hydroxy-2-methylpropyl)benzamide?
3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2-hydroxy-2-methylpropyl)benzamide has a molecular weight of 383.37 g/mol, XLogP of 2.85, 6 rotatable bonds, 3 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-hydroxy-2-methylpropyl)benzamide is sourced from PubChem (CID 122516871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).