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

C29H33F3N6O3 — CID 118964037

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

3-[4-(1,5-dimethylpyrazol-4-yl)-1H-diazet-2-yl]-N-[3-[(4-hydroxypiperidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 118964037) has the molecular formula C29H33F3N6O3 and a molecular weight of 570.62 g/mol. Its IUPAC name is 3-[4-(1,5-dimethylpyrazol-4-yl)-1H-diazet-2-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)-1H-diazet-2-yl]-N-[3-[(4-hydroxypiperidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide
• PubChem CID: 118964037
• Molecular Formula: C29H33F3N6O3
• Molecular Weight: 570.62 g/mol
• Exact Mass: 570.26
• IUPAC Name: 3-[4-(1,5-dimethylpyrazol-4-yl)-1H-diazet-2-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)[nH]2)c1
• InChI: InChI=1S/C29H33F3N6O3/c1-17-5-6-19(12-26(17)38-16-25(35-38)23-14-33-36(3)18(23)2)28(40)34-24-13-21(29(30,31)32)11-20(27(24)41-4)15-37-9-7-22(39)8-10-37/h5-6,11-14,16,22,35,39H,7-10,15H2,1-4H3,(H,34,40)
• InChIKey: RCPAHERFEJAUFV-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 100.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.62
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,5-dimethylpyrazol-4-yl)-1H-diazet-2-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)-1H-diazet-2-yl]-N-[3-[(4-hydroxypiperidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide (CID 118964037) is 3-[4-(1,5-dimethylpyrazol-4-yl)-1H-diazet-2-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)-1H-diazet-2-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)-1H-diazet-2-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)[nH]2)c1.

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

The InChIKey is RCPAHERFEJAUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N6O3/c1-17-5-6-19(12-26(17)38-16-25(35-38)23-14-33-36(3)18(23)2)28(40)34-24-13-21(29(30,31)32)11-20(27(24)41-4)15-37-9-7-22(39)8-10-37/h5-6,11-14,16,22,35,39H,7-10,15H2,1-4H3,(H,34,40).

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

3-[4-(1,5-dimethylpyrazol-4-yl)-1H-diazet-2-yl]-N-[3-[(4-hydroxypiperidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 570.62 g/mol, XLogP of 5.06, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(1,5-dimethylpyrazol-4-yl)-1H-diazet-2-yl]-N-[3-[(4-hydroxypiperidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 118964037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).