3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[4-(1-phenyltriazol-4-yl)butyl]benzamide;hydrochloride

C26H26ClF3N6O2 — CID 122516967

IUPAC3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[4-(1-phenyltriazol-4-yl)butyl]benzamide;hydrochloride
SMILESCl.NCc1cc(Oc2cccc(C(=O)NCCCCc3cn(-c4ccccc4)nn3)c2)nc(C(F)(F)F)c1
InChIInChI=1S/C26H25F3N6O2.ClH/c27-26(28,29)23-13-18(16-30)14-24(32-23)37-22-11-6-7-19(15-22)25(36)31-12-5-4-8-20-17-35(34-33-20)21-9-2-1-3-10-21;/h1-3,6-7,9-11,13-15,17H,4-5,8,12,16,30H2,(H,31,36);1H
InChIKeyJODYKERTIDGXII-UHFFFAOYSA-N
MW546.98 g/mol
LogP5.11
Rot. Bonds10

About 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[4-(1-phenyltriazol-4-yl)butyl]benzamide;hydrochloride

3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[4-(1-phenyltriazol-4-yl)butyl]benzamide;hydrochloride (PubChem CID 122516967) has the molecular formula C26H26ClF3N6O2 and a molecular weight of 546.98 g/mol. Its IUPAC name is 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[4-(1-phenyltriazol-4-yl)butyl]benzamide;hydrochloride.

Molecular Properties

Compound Name3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[4-(1-phenyltriazol-4-yl)butyl]benzamide;hydrochloride
PubChem CID122516967
Molecular FormulaC26H26ClF3N6O2
Molecular Weight546.98 g/mol
Exact Mass546.18
IUPAC Name3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[4-(1-phenyltriazol-4-yl)butyl]benzamide;hydrochloride
SMILESCl.NCc1cc(Oc2cccc(C(=O)NCCCCc3cn(-c4ccccc4)nn3)c2)nc(C(F)(F)F)c1
InChIInChI=1S/C26H25F3N6O2.ClH/c27-26(28,29)23-13-18(16-30)14-24(32-23)37-22-11-6-7-19(15-22)25(36)31-12-5-4-8-20-17-35(34-33-20)21-9-2-1-3-10-21;/h1-3,6-7,9-11,13-15,17H,4-5,8,12,16,30H2,(H,31,36);1H
InChIKeyJODYKERTIDGXII-UHFFFAOYSA-N
XLogP5.11
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.98
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[4-(1-phenyltriazol-4-yl)butyl]benzamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[4-(1-phenyltriazol-4-yl)butyl]benzamide;hydrochloride?
The IUPAC name of 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[4-(1-phenyltriazol-4-yl)butyl]benzamide;hydrochloride (CID 122516967) is 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[4-(1-phenyltriazol-4-yl)butyl]benzamide;hydrochloride.
What is the SMILES notation for 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[4-(1-phenyltriazol-4-yl)butyl]benzamide;hydrochloride?
The canonical SMILES for 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[4-(1-phenyltriazol-4-yl)butyl]benzamide;hydrochloride is Cl.NCc1cc(Oc2cccc(C(=O)NCCCCc3cn(-c4ccccc4)nn3)c2)nc(C(F)(F)F)c1.
What is the InChIKey of 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[4-(1-phenyltriazol-4-yl)butyl]benzamide;hydrochloride?
The InChIKey is JODYKERTIDGXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N6O2.ClH/c27-26(28,29)23-13-18(16-30)14-24(32-23)37-22-11-6-7-19(15-22)25(36)31-12-5-4-8-20-17-35(34-33-20)21-9-2-1-3-10-21;/h1-3,6-7,9-11,13-15,17H,4-5,8,12,16,30H2,(H,31,36);1H.
What are the key properties of 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[4-(1-phenyltriazol-4-yl)butyl]benzamide;hydrochloride?
3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[4-(1-phenyltriazol-4-yl)butyl]benzamide;hydrochloride has a molecular weight of 546.98 g/mol, XLogP of 5.11, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[4-(1-phenyltriazol-4-yl)butyl]benzamide;hydrochloride is sourced from PubChem (CID 122516967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).