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

C26H28F3N7O2 — CID 71035093

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

3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-N-[3-[(3-hydroxyazetidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 71035093) has the molecular formula C26H28F3N7O2 and a molecular weight of 527.55 g/mol. Its IUPAC name is 3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-N-[3-[(3-hydroxyazetidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide.

Molecular Properties

• Compound Name: 3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-N-[3-[(3-hydroxyazetidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
• PubChem CID: 71035093
• Molecular Formula: C26H28F3N7O2
• Molecular Weight: 527.55 g/mol
• Exact Mass: 527.23
• IUPAC Name: 3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-N-[3-[(3-hydroxyazetidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)Nc2cc(CN3CC(O)C3)cc(C(F)(F)F)c2)cc1N1C=C(c2cnn(C)c2C)NN1
• InChI: InChI=1S/C26H28F3N7O2/c1-15-4-5-18(8-24(15)36-14-23(32-33-36)22-10-30-34(3)16(22)2)25(38)31-20-7-17(11-35-12-21(37)13-35)6-19(9-20)26(27,28)29/h4-10,14,21,32-33,37H,11-13H2,1-3H3,(H,31,38)
• InChIKey: ATQVCEBEFJIRKR-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 97.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.55
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-N-[3-[(3-hydroxyazetidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide (CID 71035093) is 3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-N-[3-[(3-hydroxyazetidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide.

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

The canonical SMILES for 3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-N-[3-[(3-hydroxyazetidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2cc(CN3CC(O)C3)cc(C(F)(F)F)c2)cc1N1C=C(c2cnn(C)c2C)NN1.

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

The InChIKey is ATQVCEBEFJIRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N7O2/c1-15-4-5-18(8-24(15)36-14-23(32-33-36)22-10-30-34(3)16(22)2)25(38)31-20-7-17(11-35-12-21(37)13-35)6-19(9-20)26(27,28)29/h4-10,14,21,32-33,37H,11-13H2,1-3H3,(H,31,38).

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

3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-N-[3-[(3-hydroxyazetidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 527.55 g/mol, XLogP of 3.31, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-N-[3-[(3-hydroxyazetidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 71035093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).