3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-prop-2-ynylbenzamide

C17H14F3N3O2 — CID 122516846

IUPAC3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-prop-2-ynylbenzamide
SMILESC#CCNC(=O)c1cccc(Oc2cc(CN)cc(C(F)(F)F)n2)c1
InChIInChI=1S/C17H14F3N3O2/c1-2-6-22-16(24)12-4-3-5-13(9-12)25-15-8-11(10-21)7-14(23-15)17(18,19)20/h1,3-5,7-9H,6,10,21H2,(H,22,24)
InChIKeyUOAGNIAABCGDCE-UHFFFAOYSA-N
MW349.31 g/mol
LogP2.71
Rot. Bonds5

About 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-prop-2-ynylbenzamide

3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-prop-2-ynylbenzamide (PubChem CID 122516846) has the molecular formula C17H14F3N3O2 and a molecular weight of 349.31 g/mol. Its IUPAC name is 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-prop-2-ynylbenzamide.

Molecular Properties

Compound Name3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-prop-2-ynylbenzamide
PubChem CID122516846
Molecular FormulaC17H14F3N3O2
Molecular Weight349.31 g/mol
Exact Mass349.10
IUPAC Name3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-prop-2-ynylbenzamide
SMILESC#CCNC(=O)c1cccc(Oc2cc(CN)cc(C(F)(F)F)n2)c1
InChIInChI=1S/C17H14F3N3O2/c1-2-6-22-16(24)12-4-3-5-13(9-12)25-15-8-11(10-21)7-14(23-15)17(18,19)20/h1,3-5,7-9H,6,10,21H2,(H,22,24)
InChIKeyUOAGNIAABCGDCE-UHFFFAOYSA-N
XLogP2.71
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-prop-2-ynylbenzamide?
The IUPAC name of 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-prop-2-ynylbenzamide (CID 122516846) is 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-prop-2-ynylbenzamide.
What is the SMILES notation for 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-prop-2-ynylbenzamide?
The canonical SMILES for 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-prop-2-ynylbenzamide is C#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-prop-2-ynylbenzamide?
The InChIKey is UOAGNIAABCGDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O2/c1-2-6-22-16(24)12-4-3-5-13(9-12)25-15-8-11(10-21)7-14(23-15)17(18,19)20/h1,3-5,7-9H,6,10,21H2,(H,22,24).
What are the key properties of 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-prop-2-ynylbenzamide?
3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-prop-2-ynylbenzamide has a molecular weight of 349.31 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-prop-2-ynylbenzamide is sourced from PubChem (CID 122516846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).