3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-pyrimidin-5-ylbenzamide

C18H14F3N5O2 — CID 122516933

IUPAC3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-pyrimidin-5-ylbenzamide
SMILESNCc1cc(Oc2cccc(C(=O)Nc3cncnc3)c2)nc(C(F)(F)F)c1
InChIInChI=1S/C18H14F3N5O2/c19-18(20,21)15-4-11(7-22)5-16(26-15)28-14-3-1-2-12(6-14)17(27)25-13-8-23-10-24-9-13/h1-6,8-10H,7,22H2,(H,25,27)
InChIKeyFPLKJFFVGGPDSH-UHFFFAOYSA-N
MW389.34 g/mol
LogP3.39
Rot. Bonds5

About 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-pyrimidin-5-ylbenzamide

3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-pyrimidin-5-ylbenzamide (PubChem CID 122516933) has the molecular formula C18H14F3N5O2 and a molecular weight of 389.34 g/mol. Its IUPAC name is 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-pyrimidin-5-ylbenzamide.

Molecular Properties

Compound Name3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-pyrimidin-5-ylbenzamide
PubChem CID122516933
Molecular FormulaC18H14F3N5O2
Molecular Weight389.34 g/mol
Exact Mass389.11
IUPAC Name3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-pyrimidin-5-ylbenzamide
SMILESNCc1cc(Oc2cccc(C(=O)Nc3cncnc3)c2)nc(C(F)(F)F)c1
InChIInChI=1S/C18H14F3N5O2/c19-18(20,21)15-4-11(7-22)5-16(26-15)28-14-3-1-2-12(6-14)17(27)25-13-8-23-10-24-9-13/h1-6,8-10H,7,22H2,(H,25,27)
InChIKeyFPLKJFFVGGPDSH-UHFFFAOYSA-N
XLogP3.39
TPSA103.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.34
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-pyrimidin-5-ylbenzamide?
The IUPAC name of 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-pyrimidin-5-ylbenzamide (CID 122516933) is 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-pyrimidin-5-ylbenzamide.
What is the SMILES notation for 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-pyrimidin-5-ylbenzamide?
The canonical SMILES for 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-pyrimidin-5-ylbenzamide is NCc1cc(Oc2cccc(C(=O)Nc3cncnc3)c2)nc(C(F)(F)F)c1.
What is the InChIKey of 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-pyrimidin-5-ylbenzamide?
The InChIKey is FPLKJFFVGGPDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N5O2/c19-18(20,21)15-4-11(7-22)5-16(26-15)28-14-3-1-2-12(6-14)17(27)25-13-8-23-10-24-9-13/h1-6,8-10H,7,22H2,(H,25,27).
What are the key properties of 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-pyrimidin-5-ylbenzamide?
3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-pyrimidin-5-ylbenzamide has a molecular weight of 389.34 g/mol, XLogP of 3.39, 5 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-pyrimidin-5-ylbenzamide is sourced from PubChem (CID 122516933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).