3-[1-(2-cyano-2-methylpropanoyl)piperidin-3-yl]-N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]benzamide

C28H39N3O3 — CID 176579562

About 3-[1-(2-cyano-2-methylpropanoyl)piperidin-3-yl]-N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]benzamide

3-[1-(2-cyano-2-methylpropanoyl)piperidin-3-yl]-N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]benzamide (PubChem CID 176579562) has the molecular formula C28H39N3O3 and a molecular weight of 465.64 g/mol. Its IUPAC name is 3-[1-(2-cyano-2-methylpropanoyl)piperidin-3-yl]-N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]benzamide.

Molecular Properties

• Compound Name: 3-[1-(2-cyano-2-methylpropanoyl)piperidin-3-yl]-N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]benzamide
• PubChem CID: 176579562
• Molecular Formula: C28H39N3O3
• Molecular Weight: 465.64 g/mol
• Exact Mass: 465.30
• IUPAC Name: 3-[1-(2-cyano-2-methylpropanoyl)piperidin-3-yl]-N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]benzamide
• SMILES: CC(C)C(=O)[C@H](NC(=O)c1cccc(C2CCCN(C(=O)C(C)(C)C#N)C2)c1)C1CCCCC1
• InChI: InChI=1S/C28H39N3O3/c1-19(2)25(32)24(20-10-6-5-7-11-20)30-26(33)22-13-8-12-21(16-22)23-14-9-15-31(17-23)27(34)28(3,4)18-29/h8,12-13,16,19-20,23-24H,5-7,9-11,14-15,17H2,1-4H3,(H,30,33)/t23?,24-/m1/s1
• InChIKey: IFIXBZHJLAJUEX-XMMISQBUSA-N
• XLogP: 4.85
• TPSA: 90.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.64
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-cyano-2-methylpropanoyl)piperidin-3-yl]-N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]benzamide?

The IUPAC name of 3-[1-(2-cyano-2-methylpropanoyl)piperidin-3-yl]-N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]benzamide (CID 176579562) is 3-[1-(2-cyano-2-methylpropanoyl)piperidin-3-yl]-N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]benzamide.

What is the SMILES notation for 3-[1-(2-cyano-2-methylpropanoyl)piperidin-3-yl]-N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]benzamide?

The canonical SMILES for 3-[1-(2-cyano-2-methylpropanoyl)piperidin-3-yl]-N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]benzamide is CC(C)C(=O)[C@H](NC(=O)c1cccc(C2CCCN(C(=O)C(C)(C)C#N)C2)c1)C1CCCCC1.

What is the InChIKey of 3-[1-(2-cyano-2-methylpropanoyl)piperidin-3-yl]-N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]benzamide?

The InChIKey is IFIXBZHJLAJUEX-XMMISQBUSA-N. The full InChI is InChI=1S/C28H39N3O3/c1-19(2)25(32)24(20-10-6-5-7-11-20)30-26(33)22-13-8-12-21(16-22)23-14-9-15-31(17-23)27(34)28(3,4)18-29/h8,12-13,16,19-20,23-24H,5-7,9-11,14-15,17H2,1-4H3,(H,30,33)/t23?,24-/m1/s1.

What are the key properties of 3-[1-(2-cyano-2-methylpropanoyl)piperidin-3-yl]-N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]benzamide?

3-[1-(2-cyano-2-methylpropanoyl)piperidin-3-yl]-N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]benzamide has a molecular weight of 465.64 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(2-cyano-2-methylpropanoyl)piperidin-3-yl]-N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]benzamide is sourced from PubChem (CID 176579562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).