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

C26H25ClF3N7O2 — CID 58366936

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

N-[4-chloro-3-[(3-hydroxyazetidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide (PubChem CID 58366936) has the molecular formula C26H25ClF3N7O2 and a molecular weight of 559.98 g/mol. Its IUPAC name is N-[4-chloro-3-[(3-hydroxyazetidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[4-chloro-3-[(3-hydroxyazetidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
• PubChem CID: 58366936
• Molecular Formula: C26H25ClF3N7O2
• Molecular Weight: 559.98 g/mol
• Exact Mass: 559.17
• IUPAC Name: N-[4-chloro-3-[(3-hydroxyazetidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)Nc2cc(CN3CC(O)C3)c(Cl)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
• InChI: InChI=1S/C26H25ClF3N7O2/c1-14-4-5-16(7-23(14)37-13-22(33-34-37)20-9-31-35(3)15(20)2)25(39)32-18-6-17(10-36-11-19(38)12-36)24(27)21(8-18)26(28,29)30/h4-9,13,19,38H,10-12H2,1-3H3,(H,32,39)
• InChIKey: RGHBXGRAADMATM-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 101.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.98
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[4-chloro-3-[(3-hydroxyazetidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide (CID 58366936) is N-[4-chloro-3-[(3-hydroxyazetidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide.

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

The canonical SMILES for N-[4-chloro-3-[(3-hydroxyazetidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2cc(CN3CC(O)C3)c(Cl)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.

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

The InChIKey is RGHBXGRAADMATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF3N7O2/c1-14-4-5-16(7-23(14)37-13-22(33-34-37)20-9-31-35(3)15(20)2)25(39)32-18-6-17(10-36-11-19(38)12-36)24(27)21(8-18)26(28,29)30/h4-9,13,19,38H,10-12H2,1-3H3,(H,32,39).

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

N-[4-chloro-3-[(3-hydroxyazetidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide has a molecular weight of 559.98 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-3-[(3-hydroxyazetidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide is sourced from PubChem (CID 58366936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).