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

C27H27ClF3N7O2 — CID 58366804

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

4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(4-hydroxypiperidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 58366804) has the molecular formula C27H27ClF3N7O2 and a molecular weight of 574.01 g/mol. Its IUPAC name is 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(4-hydroxypiperidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(4-hydroxypiperidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 58366804
• Molecular Formula: C27H27ClF3N7O2
• Molecular Weight: 574.01 g/mol
• Exact Mass: 573.19
• IUPAC Name: 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(4-hydroxypiperidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide
• SMILES: Cc1c(-c2cn(-c3cc(C(=O)Nc4cc(CN5CCC(O)CC5)cc(C(F)(F)F)c4)ccc3Cl)nn2)cnn1C
• InChI: InChI=1S/C27H27ClF3N7O2/c1-16-22(13-32-36(16)2)24-15-38(35-34-24)25-11-18(3-4-23(25)28)26(40)33-20-10-17(9-19(12-20)27(29,30)31)14-37-7-5-21(39)6-8-37/h3-4,9-13,15,21,39H,5-8,14H2,1-2H3,(H,33,40)
• InChIKey: QWRFUGBQQUEIRQ-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 101.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.01
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(4-hydroxypiperidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide (CID 58366804) is 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(4-hydroxypiperidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide.

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

The canonical SMILES for 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(4-hydroxypiperidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide is Cc1c(-c2cn(-c3cc(C(=O)Nc4cc(CN5CCC(O)CC5)cc(C(F)(F)F)c4)ccc3Cl)nn2)cnn1C.

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

The InChIKey is QWRFUGBQQUEIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF3N7O2/c1-16-22(13-32-36(16)2)24-15-38(35-34-24)25-11-18(3-4-23(25)28)26(40)33-20-10-17(9-19(12-20)27(29,30)31)14-37-7-5-21(39)6-8-37/h3-4,9-13,15,21,39H,5-8,14H2,1-2H3,(H,33,40).

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

4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(4-hydroxypiperidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 574.01 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 8 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-[(4-hydroxypiperidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58366804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).