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

C26H25ClF3N7O3 — CID 58366619

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

4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(3-hydroxyazetidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 58366619) has the molecular formula C26H25ClF3N7O3 and a molecular weight of 575.98 g/mol. Its IUPAC name is 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(3-hydroxyazetidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(3-hydroxyazetidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 58366619
• Molecular Formula: C26H25ClF3N7O3
• Molecular Weight: 575.98 g/mol
• Exact Mass: 575.17
• IUPAC Name: 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(3-hydroxyazetidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]benzamide
• SMILES: COc1c(CN2CC(O)C2)cc(C(F)(F)F)cc1NC(=O)c1ccc(Cl)c(-n2cc(-c3cnn(C)c3C)nn2)c1
• InChI: InChI=1S/C26H25ClF3N7O3/c1-14-19(9-31-35(14)2)22-13-37(34-33-22)23-7-15(4-5-20(23)27)25(39)32-21-8-17(26(28,29)30)6-16(24(21)40-3)10-36-11-18(38)12-36/h4-9,13,18,38H,10-12H2,1-3H3,(H,32,39)
• InChIKey: NZUGEGOBHBZKQH-UHFFFAOYSA-N
• XLogP: 4.09
• 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	575.98
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(3-hydroxyazetidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]benzamide (CID 58366619) is 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(3-hydroxyazetidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]benzamide.

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

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

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

The InChIKey is NZUGEGOBHBZKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF3N7O3/c1-14-19(9-31-35(14)2)22-13-37(34-33-22)23-7-15(4-5-20(23)27)25(39)32-21-8-17(26(28,29)30)6-16(24(21)40-3)10-36-11-18(38)12-36/h4-9,13,18,38H,10-12H2,1-3H3,(H,32,39).

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

4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(3-hydroxyazetidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 575.98 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(3-hydroxyazetidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58366619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).