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

C16H16F3N3O3 — CID 122516810

IUPAC3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2-hydroxyethyl)benzamide
SMILESNCc1cc(Oc2cccc(C(=O)NCCO)c2)nc(C(F)(F)F)c1
InChIInChI=1S/C16H16F3N3O3/c17-16(18,19)13-6-10(9-20)7-14(22-13)25-12-3-1-2-11(8-12)15(24)21-4-5-23/h1-3,6-8,23H,4-5,9,20H2,(H,21,24)
InChIKeyMROVZCRMXJZHCN-UHFFFAOYSA-N
MW355.32 g/mol
LogP2.07
Rot. Bonds6

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

3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2-hydroxyethyl)benzamide (PubChem CID 122516810) has the molecular formula C16H16F3N3O3 and a molecular weight of 355.32 g/mol. Its IUPAC name is 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2-hydroxyethyl)benzamide.

Molecular Properties

Compound Name3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2-hydroxyethyl)benzamide
PubChem CID122516810
Molecular FormulaC16H16F3N3O3
Molecular Weight355.32 g/mol
Exact Mass355.11
IUPAC Name3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2-hydroxyethyl)benzamide
SMILESNCc1cc(Oc2cccc(C(=O)NCCO)c2)nc(C(F)(F)F)c1
InChIInChI=1S/C16H16F3N3O3/c17-16(18,19)13-6-10(9-20)7-14(22-13)25-12-3-1-2-11(8-12)15(24)21-4-5-23/h1-3,6-8,23H,4-5,9,20H2,(H,21,24)
InChIKeyMROVZCRMXJZHCN-UHFFFAOYSA-N
XLogP2.07
TPSA97.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 52.07
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-hydroxyethyl)benzamide?
The IUPAC name of 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2-hydroxyethyl)benzamide (CID 122516810) is 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2-hydroxyethyl)benzamide.
What is the SMILES notation for 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2-hydroxyethyl)benzamide?
The canonical SMILES for 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2-hydroxyethyl)benzamide is NCc1cc(Oc2cccc(C(=O)NCCO)c2)nc(C(F)(F)F)c1.
What is the InChIKey of 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2-hydroxyethyl)benzamide?
The InChIKey is MROVZCRMXJZHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O3/c17-16(18,19)13-6-10(9-20)7-14(22-13)25-12-3-1-2-11(8-12)15(24)21-4-5-23/h1-3,6-8,23H,4-5,9,20H2,(H,21,24).
What are the key properties of 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2-hydroxyethyl)benzamide?
3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2-hydroxyethyl)benzamide has a molecular weight of 355.32 g/mol, XLogP of 2.07, 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-hydroxyethyl)benzamide is sourced from PubChem (CID 122516810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).