1-[5-[(3-tert-butyl-5-cyanobenzoyl)amino]-2-methyl-3-pyridinyl]-N-[(1-piperidin-1-ylcyclohexyl)methyl]triazole-4-carboxamide

C33H42N8O2 — CID 90843514

About 1-[5-[(3-tert-butyl-5-cyanobenzoyl)amino]-2-methyl-3-pyridinyl]-N-[(1-piperidin-1-ylcyclohexyl)methyl]triazole-4-carboxamide

1-[5-[(3-tert-butyl-5-cyanobenzoyl)amino]-2-methyl-3-pyridinyl]-N-[(1-piperidin-1-ylcyclohexyl)methyl]triazole-4-carboxamide (PubChem CID 90843514) has the molecular formula C33H42N8O2 and a molecular weight of 582.75 g/mol. Its IUPAC name is 1-[5-[(3-tert-butyl-5-cyanobenzoyl)amino]-2-methyl-3-pyridinyl]-N-[(1-piperidin-1-ylcyclohexyl)methyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[5-[(3-tert-butyl-5-cyanobenzoyl)amino]-2-methyl-3-pyridinyl]-N-[(1-piperidin-1-ylcyclohexyl)methyl]triazole-4-carboxamide
• PubChem CID: 90843514
• Molecular Formula: C33H42N8O2
• Molecular Weight: 582.75 g/mol
• Exact Mass: 582.34
• IUPAC Name: 1-[5-[(3-tert-butyl-5-cyanobenzoyl)amino]-2-methyl-3-pyridinyl]-N-[(1-piperidin-1-ylcyclohexyl)methyl]triazole-4-carboxamide
• SMILES: Cc1ncc(NC(=O)c2cc(C#N)cc(C(C)(C)C)c2)cc1-n1cc(C(=O)NCC2(N3CCCCC3)CCCCC2)nn1
• InChI: InChI=1S/C33H42N8O2/c1-23-29(18-27(20-35-23)37-30(42)25-15-24(19-34)16-26(17-25)32(2,3)4)41-21-28(38-39-41)31(43)36-22-33(11-7-5-8-12-33)40-13-9-6-10-14-40/h15-18,20-21H,5-14,22H2,1-4H3,(H,36,43)(H,37,42)
• InChIKey: FMZYVZPJCJCLQM-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 128.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.75
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3-tert-butyl-5-cyanobenzoyl)amino]-2-methyl-3-pyridinyl]-N-[(1-piperidin-1-ylcyclohexyl)methyl]triazole-4-carboxamide?

The IUPAC name of 1-[5-[(3-tert-butyl-5-cyanobenzoyl)amino]-2-methyl-3-pyridinyl]-N-[(1-piperidin-1-ylcyclohexyl)methyl]triazole-4-carboxamide (CID 90843514) is 1-[5-[(3-tert-butyl-5-cyanobenzoyl)amino]-2-methyl-3-pyridinyl]-N-[(1-piperidin-1-ylcyclohexyl)methyl]triazole-4-carboxamide.

What is the SMILES notation for 1-[5-[(3-tert-butyl-5-cyanobenzoyl)amino]-2-methyl-3-pyridinyl]-N-[(1-piperidin-1-ylcyclohexyl)methyl]triazole-4-carboxamide?

The canonical SMILES for 1-[5-[(3-tert-butyl-5-cyanobenzoyl)amino]-2-methyl-3-pyridinyl]-N-[(1-piperidin-1-ylcyclohexyl)methyl]triazole-4-carboxamide is Cc1ncc(NC(=O)c2cc(C#N)cc(C(C)(C)C)c2)cc1-n1cc(C(=O)NCC2(N3CCCCC3)CCCCC2)nn1.

What is the InChIKey of 1-[5-[(3-tert-butyl-5-cyanobenzoyl)amino]-2-methyl-3-pyridinyl]-N-[(1-piperidin-1-ylcyclohexyl)methyl]triazole-4-carboxamide?

The InChIKey is FMZYVZPJCJCLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N8O2/c1-23-29(18-27(20-35-23)37-30(42)25-15-24(19-34)16-26(17-25)32(2,3)4)41-21-28(38-39-41)31(43)36-22-33(11-7-5-8-12-33)40-13-9-6-10-14-40/h15-18,20-21H,5-14,22H2,1-4H3,(H,36,43)(H,37,42).

What are the key properties of 1-[5-[(3-tert-butyl-5-cyanobenzoyl)amino]-2-methyl-3-pyridinyl]-N-[(1-piperidin-1-ylcyclohexyl)methyl]triazole-4-carboxamide?

1-[5-[(3-tert-butyl-5-cyanobenzoyl)amino]-2-methyl-3-pyridinyl]-N-[(1-piperidin-1-ylcyclohexyl)methyl]triazole-4-carboxamide has a molecular weight of 582.75 g/mol, XLogP of 5.31, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[(3-tert-butyl-5-cyanobenzoyl)amino]-2-methyl-3-pyridinyl]-N-[(1-piperidin-1-ylcyclohexyl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 90843514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).