3-[5-(1,5-dimethylpyrazol-4-yl)-2-methyl-1H-triazol-3-yl]-4-methyl-N-[4-(2-morpholin-4-ylethylamino)-3-(trifluoromethyl)phenyl]benzamide

C29H35F3N8O2 — CID 162600445

About 3-[5-(1,5-dimethylpyrazol-4-yl)-2-methyl-1H-triazol-3-yl]-4-methyl-N-[4-(2-morpholin-4-ylethylamino)-3-(trifluoromethyl)phenyl]benzamide

3-[5-(1,5-dimethylpyrazol-4-yl)-2-methyl-1H-triazol-3-yl]-4-methyl-N-[4-(2-morpholin-4-ylethylamino)-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 162600445) has the molecular formula C29H35F3N8O2 and a molecular weight of 584.65 g/mol. Its IUPAC name is 3-[5-(1,5-dimethylpyrazol-4-yl)-2-methyl-1H-triazol-3-yl]-4-methyl-N-[4-(2-morpholin-4-ylethylamino)-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[5-(1,5-dimethylpyrazol-4-yl)-2-methyl-1H-triazol-3-yl]-4-methyl-N-[4-(2-morpholin-4-ylethylamino)-3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 162600445
• Molecular Formula: C29H35F3N8O2
• Molecular Weight: 584.65 g/mol
• Exact Mass: 584.28
• IUPAC Name: 3-[5-(1,5-dimethylpyrazol-4-yl)-2-methyl-1H-triazol-3-yl]-4-methyl-N-[4-(2-morpholin-4-ylethylamino)-3-(trifluoromethyl)phenyl]benzamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(NCCN3CCOCC3)c(C(F)(F)F)c2)cc1N1C=C(c2cnn(C)c2C)NN1C
• InChI: InChI=1S/C29H35F3N8O2/c1-19-5-6-21(15-27(19)40-18-26(36-38(40)4)23-17-34-37(3)20(23)2)28(41)35-22-7-8-25(24(16-22)29(30,31)32)33-9-10-39-11-13-42-14-12-39/h5-8,15-18,33,36H,9-14H2,1-4H3,(H,35,41)
• InChIKey: PIAXRXXXDLDLDZ-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 89.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.65
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[5-(1,5-dimethylpyrazol-4-yl)-2-methyl-1H-triazol-3-yl]-4-methyl-N-[4-(2-morpholin-4-ylethylamino)-3-(trifluoromethyl)phenyl]benzamide (CID 162600445) is 3-[5-(1,5-dimethylpyrazol-4-yl)-2-methyl-1H-triazol-3-yl]-4-methyl-N-[4-(2-morpholin-4-ylethylamino)-3-(trifluoromethyl)phenyl]benzamide.

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

The canonical SMILES for 3-[5-(1,5-dimethylpyrazol-4-yl)-2-methyl-1H-triazol-3-yl]-4-methyl-N-[4-(2-morpholin-4-ylethylamino)-3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2ccc(NCCN3CCOCC3)c(C(F)(F)F)c2)cc1N1C=C(c2cnn(C)c2C)NN1C.

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

The InChIKey is PIAXRXXXDLDLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F3N8O2/c1-19-5-6-21(15-27(19)40-18-26(36-38(40)4)23-17-34-37(3)20(23)2)28(41)35-22-7-8-25(24(16-22)29(30,31)32)33-9-10-39-11-13-42-14-12-39/h5-8,15-18,33,36H,9-14H2,1-4H3,(H,35,41).

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

3-[5-(1,5-dimethylpyrazol-4-yl)-2-methyl-1H-triazol-3-yl]-4-methyl-N-[4-(2-morpholin-4-ylethylamino)-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 584.65 g/mol, XLogP of 4.22, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(1,5-dimethylpyrazol-4-yl)-2-methyl-1H-triazol-3-yl]-4-methyl-N-[4-(2-morpholin-4-ylethylamino)-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 162600445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).