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

C29H32F3N7O3 — CID 58366618

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

3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(4-hydroxypiperidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 58366618) has the molecular formula C29H32F3N7O3 and a molecular weight of 583.62 g/mol. Its IUPAC name is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(4-hydroxypiperidin-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-[(4-hydroxypiperidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide
• PubChem CID: 58366618
• Molecular Formula: C29H32F3N7O3
• Molecular Weight: 583.62 g/mol
• Exact Mass: 583.25
• IUPAC Name: 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(4-hydroxypiperidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide
• SMILES: COc1c(CN2CCC(O)CC2)cc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(-n2cc(-c3cnn(C)c3C)nn2)c1
• InChI: InChI=1S/C29H32F3N7O3/c1-17-5-6-19(12-26(17)39-16-25(35-36-39)23-14-33-37(3)18(23)2)28(41)34-24-13-21(29(30,31)32)11-20(27(24)42-4)15-38-9-7-22(40)8-10-38/h5-6,11-14,16,22,40H,7-10,15H2,1-4H3,(H,34,41)
• InChIKey: YHBOIGVKWPEKIV-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 110.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.62
LogP ≤ 5	4.52
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-[(4-hydroxypiperidin-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-[(4-hydroxypiperidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide (CID 58366618) is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(4-hydroxypiperidin-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-[(4-hydroxypiperidin-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-[(4-hydroxypiperidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide is COc1c(CN2CCC(O)CC2)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-[(4-hydroxypiperidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide?

The InChIKey is YHBOIGVKWPEKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N7O3/c1-17-5-6-19(12-26(17)39-16-25(35-36-39)23-14-33-37(3)18(23)2)28(41)34-24-13-21(29(30,31)32)11-20(27(24)42-4)15-38-9-7-22(40)8-10-38/h5-6,11-14,16,22,40H,7-10,15H2,1-4H3,(H,34,41).

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

3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(4-hydroxypiperidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 583.62 g/mol, XLogP of 4.52, 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-[(4-hydroxypiperidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 58366618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).