3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(3-hydroxyazetidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide

C27H28F3N7O3 — CID 58366881

About 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(3-hydroxyazetidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide

3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(3-hydroxyazetidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 58366881) has the molecular formula C27H28F3N7O3 and a molecular weight of 555.56 g/mol. Its IUPAC name is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(3-hydroxyazetidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide.

Molecular Properties

• Compound Name: 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(3-hydroxyazetidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide
• PubChem CID: 58366881
• Molecular Formula: C27H28F3N7O3
• Molecular Weight: 555.56 g/mol
• Exact Mass: 555.22
• IUPAC Name: 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(3-hydroxyazetidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide
• SMILES: COc1c(CN2CC(O)C2)cc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(-n2cc(-c3cnn(C)c3C)nn2)c1
• InChI: InChI=1S/C27H28F3N7O3/c1-15-5-6-17(8-24(15)37-14-23(33-34-37)21-10-31-35(3)16(21)2)26(39)32-22-9-19(27(28,29)30)7-18(25(22)40-4)11-36-12-20(38)13-36/h5-10,14,20,38H,11-13H2,1-4H3,(H,32,39)
• InChIKey: JRAIFRRQBNLQOU-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 110.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.56
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(3-hydroxyazetidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide?

The IUPAC name of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(3-hydroxyazetidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide (CID 58366881) is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(3-hydroxyazetidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide.

What is the SMILES notation for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(3-hydroxyazetidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide?

The canonical SMILES for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(3-hydroxyazetidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide is COc1c(CN2CC(O)C2)cc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(-n2cc(-c3cnn(C)c3C)nn2)c1.

What is the InChIKey of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(3-hydroxyazetidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide?

The InChIKey is JRAIFRRQBNLQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N7O3/c1-15-5-6-17(8-24(15)37-14-23(33-34-37)21-10-31-35(3)16(21)2)26(39)32-22-9-19(27(28,29)30)7-18(25(22)40-4)11-36-12-20(38)13-36/h5-10,14,20,38H,11-13H2,1-4H3,(H,32,39).

What are the key properties of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(3-hydroxyazetidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide?

3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(3-hydroxyazetidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 555.56 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(3-hydroxyazetidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 58366881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).