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

C31H35F3N8O — CID 58366355

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

3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(3-piperidin-1-ylpyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 58366355) has the molecular formula C31H35F3N8O and a molecular weight of 592.67 g/mol. Its IUPAC name is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(3-piperidin-1-ylpyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(3-piperidin-1-ylpyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 58366355
• Molecular Formula: C31H35F3N8O
• Molecular Weight: 592.67 g/mol
• Exact Mass: 592.29
• IUPAC Name: 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(3-piperidin-1-ylpyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]benzamide
• SMILES: Cc1ccc(C(=O)Nc2cc(N3CCC(N4CCCCC4)C3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
• InChI: InChI=1S/C31H35F3N8O/c1-20-7-8-22(13-29(20)42-19-28(37-38-42)27-17-35-39(3)21(27)2)30(43)36-24-14-23(31(32,33)34)15-26(16-24)41-12-9-25(18-41)40-10-5-4-6-11-40/h7-8,13-17,19,25H,4-6,9-12,18H2,1-3H3,(H,36,43)
• InChIKey: SRUICLKYQVOJIR-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 84.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.67
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(3-piperidin-1-ylpyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]benzamide (CID 58366355) is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(3-piperidin-1-ylpyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]benzamide.

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

The canonical SMILES for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(3-piperidin-1-ylpyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cc(N3CCC(N4CCCCC4)C3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.

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

The InChIKey is SRUICLKYQVOJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N8O/c1-20-7-8-22(13-29(20)42-19-28(37-38-42)27-17-35-39(3)21(27)2)30(43)36-24-14-23(31(32,33)34)15-26(16-24)41-12-9-25(18-41)40-10-5-4-6-11-40/h7-8,13-17,19,25H,4-6,9-12,18H2,1-3H3,(H,36,43).

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

3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(3-piperidin-1-ylpyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 592.67 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(3-piperidin-1-ylpyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58366355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).