4-methyl-3-[4-(5-piperidin-1-yl-3-pyridinyl)triazol-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C26H24F3N7O — CID 53465029

IUPAC4-methyl-3-[4-(5-piperidin-1-yl-3-pyridinyl)triazol-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1-n1cc(-c2cncc(N3CCCCC3)c2)nn1
InChIInChI=1S/C26H24F3N7O/c1-17-5-6-18(25(37)32-24-13-20(7-8-31-24)26(27,28)29)12-23(17)36-16-22(33-34-36)19-11-21(15-30-14-19)35-9-3-2-4-10-35/h5-8,11-16H,2-4,9-10H2,1H3,(H,31,32,37)
InChIKeyVTIFHHGVTURRAG-UHFFFAOYSA-N
MW507.52 g/mol
LogP5.29
Rot. Bonds5

About 4-methyl-3-[4-(5-piperidin-1-yl-3-pyridinyl)triazol-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-methyl-3-[4-(5-piperidin-1-yl-3-pyridinyl)triazol-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 53465029) has the molecular formula C26H24F3N7O and a molecular weight of 507.52 g/mol. Its IUPAC name is 4-methyl-3-[4-(5-piperidin-1-yl-3-pyridinyl)triazol-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-methyl-3-[4-(5-piperidin-1-yl-3-pyridinyl)triazol-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID53465029
Molecular FormulaC26H24F3N7O
Molecular Weight507.52 g/mol
Exact Mass507.20
IUPAC Name4-methyl-3-[4-(5-piperidin-1-yl-3-pyridinyl)triazol-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1-n1cc(-c2cncc(N3CCCCC3)c2)nn1
InChIInChI=1S/C26H24F3N7O/c1-17-5-6-18(25(37)32-24-13-20(7-8-31-24)26(27,28)29)12-23(17)36-16-22(33-34-36)19-11-21(15-30-14-19)35-9-3-2-4-10-35/h5-8,11-16H,2-4,9-10H2,1H3,(H,31,32,37)
InChIKeyVTIFHHGVTURRAG-UHFFFAOYSA-N
XLogP5.29
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.52
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[4-(5-piperidin-1-yl-3-pyridinyl)triazol-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-methyl-3-[4-(5-piperidin-1-yl-3-pyridinyl)triazol-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 53465029) is 4-methyl-3-[4-(5-piperidin-1-yl-3-pyridinyl)triazol-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-methyl-3-[4-(5-piperidin-1-yl-3-pyridinyl)triazol-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-methyl-3-[4-(5-piperidin-1-yl-3-pyridinyl)triazol-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1-n1cc(-c2cncc(N3CCCCC3)c2)nn1.
What is the InChIKey of 4-methyl-3-[4-(5-piperidin-1-yl-3-pyridinyl)triazol-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is VTIFHHGVTURRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N7O/c1-17-5-6-18(25(37)32-24-13-20(7-8-31-24)26(27,28)29)12-23(17)36-16-22(33-34-36)19-11-21(15-30-14-19)35-9-3-2-4-10-35/h5-8,11-16H,2-4,9-10H2,1H3,(H,31,32,37).
What are the key properties of 4-methyl-3-[4-(5-piperidin-1-yl-3-pyridinyl)triazol-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-methyl-3-[4-(5-piperidin-1-yl-3-pyridinyl)triazol-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 507.52 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[4-(5-piperidin-1-yl-3-pyridinyl)triazol-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 53465029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).