3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-phenylbenzamide;hydrochloride

C20H17ClF3N3O2 — CID 122516959

IUPAC3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-phenylbenzamide;hydrochloride
SMILESCl.NCc1cc(Oc2cccc(C(=O)Nc3ccccc3)c2)nc(C(F)(F)F)c1
InChIInChI=1S/C20H16F3N3O2.ClH/c21-20(22,23)17-9-13(12-24)10-18(26-17)28-16-8-4-5-14(11-16)19(27)25-15-6-2-1-3-7-15;/h1-11H,12,24H2,(H,25,27);1H
InChIKeyKKQUMMOVFCDMIK-UHFFFAOYSA-N
MW423.82 g/mol
LogP5.03
Rot. Bonds5

About 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-phenylbenzamide;hydrochloride

3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-phenylbenzamide;hydrochloride (PubChem CID 122516959) has the molecular formula C20H17ClF3N3O2 and a molecular weight of 423.82 g/mol. Its IUPAC name is 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-phenylbenzamide;hydrochloride.

Molecular Properties

Compound Name3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-phenylbenzamide;hydrochloride
PubChem CID122516959
Molecular FormulaC20H17ClF3N3O2
Molecular Weight423.82 g/mol
Exact Mass423.10
IUPAC Name3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-phenylbenzamide;hydrochloride
SMILESCl.NCc1cc(Oc2cccc(C(=O)Nc3ccccc3)c2)nc(C(F)(F)F)c1
InChIInChI=1S/C20H16F3N3O2.ClH/c21-20(22,23)17-9-13(12-24)10-18(26-17)28-16-8-4-5-14(11-16)19(27)25-15-6-2-1-3-7-15;/h1-11H,12,24H2,(H,25,27);1H
InChIKeyKKQUMMOVFCDMIK-UHFFFAOYSA-N
XLogP5.03
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.82
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-phenylbenzamide;hydrochloride?
The IUPAC name of 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-phenylbenzamide;hydrochloride (CID 122516959) is 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-phenylbenzamide;hydrochloride.
What is the SMILES notation for 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-phenylbenzamide;hydrochloride?
The canonical SMILES for 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-phenylbenzamide;hydrochloride is Cl.NCc1cc(Oc2cccc(C(=O)Nc3ccccc3)c2)nc(C(F)(F)F)c1.
What is the InChIKey of 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-phenylbenzamide;hydrochloride?
The InChIKey is KKQUMMOVFCDMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O2.ClH/c21-20(22,23)17-9-13(12-24)10-18(26-17)28-16-8-4-5-14(11-16)19(27)25-15-6-2-1-3-7-15;/h1-11H,12,24H2,(H,25,27);1H.
What are the key properties of 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-phenylbenzamide;hydrochloride?
3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-phenylbenzamide;hydrochloride has a molecular weight of 423.82 g/mol, XLogP of 5.03, 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-phenylbenzamide;hydrochloride is sourced from PubChem (CID 122516959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).