3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;hydrochloride

C24H23ClF3N7O2 — CID 135348009

IUPAC3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;hydrochloride
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2cccc(Oc3cc(CN)cc(C(F)(F)F)n3)c2)n1.Cl
InChIInChI=1S/C24H22F3N7O2.ClH/c1-14(2)34-13-29-33-22(34)18-7-4-8-20(30-18)32-23(35)16-5-3-6-17(11-16)36-21-10-15(12-28)9-19(31-21)24(25,26)27;/h3-11,13-14H,12,28H2,1-2H3,(H,30,32,35);1H
InChIKeyIVVKTCGWUXSJCL-UHFFFAOYSA-N
MW533.94 g/mol
LogP5.26
Rot. Bonds7

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

3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;hydrochloride (PubChem CID 135348009) has the molecular formula C24H23ClF3N7O2 and a molecular weight of 533.94 g/mol. Its IUPAC name is 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;hydrochloride.

Molecular Properties

Compound Name3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;hydrochloride
PubChem CID135348009
Molecular FormulaC24H23ClF3N7O2
Molecular Weight533.94 g/mol
Exact Mass533.16
IUPAC Name3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;hydrochloride
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2cccc(Oc3cc(CN)cc(C(F)(F)F)n3)c2)n1.Cl
InChIInChI=1S/C24H22F3N7O2.ClH/c1-14(2)34-13-29-33-22(34)18-7-4-8-20(30-18)32-23(35)16-5-3-6-17(11-16)36-21-10-15(12-28)9-19(31-21)24(25,26)27;/h3-11,13-14H,12,28H2,1-2H3,(H,30,32,35);1H
InChIKeyIVVKTCGWUXSJCL-UHFFFAOYSA-N
XLogP5.26
TPSA120.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.94
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;hydrochloride?
The IUPAC name of 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;hydrochloride (CID 135348009) is 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;hydrochloride.
What is the SMILES notation for 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;hydrochloride?
The canonical SMILES for 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;hydrochloride is CC(C)n1cnnc1-c1cccc(NC(=O)c2cccc(Oc3cc(CN)cc(C(F)(F)F)n3)c2)n1.Cl.
What is the InChIKey of 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;hydrochloride?
The InChIKey is IVVKTCGWUXSJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N7O2.ClH/c1-14(2)34-13-29-33-22(34)18-7-4-8-20(30-18)32-23(35)16-5-3-6-17(11-16)36-21-10-15(12-28)9-19(31-21)24(25,26)27;/h3-11,13-14H,12,28H2,1-2H3,(H,30,32,35);1H.
What are the key properties of 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;hydrochloride?
3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;hydrochloride has a molecular weight of 533.94 g/mol, XLogP of 5.26, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;hydrochloride is sourced from PubChem (CID 135348009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).