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

C28H41N3O3 — CID 176579561

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

3-[1-(2-cyano-2-methylpropanoyl)piperidin-3-yl]-N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]benzamide;molecular hydrogen (PubChem CID 176579561) has the molecular formula C28H41N3O3 and a molecular weight of 467.65 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 hydrogen.

Molecular Properties

• Compound Name: 3-[1-(2-cyano-2-methylpropanoyl)piperidin-3-yl]-N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]benzamide;molecular hydrogen
• PubChem CID: 176579561
• Molecular Formula: C28H41N3O3
• Molecular Weight: 467.65 g/mol
• Exact Mass: 467.31
• IUPAC Name: 3-[1-(2-cyano-2-methylpropanoyl)piperidin-3-yl]-N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]benzamide;molecular hydrogen
• SMILES: CC(C)C(=O)[C@H](NC(=O)c1cccc(C2CCCN(C(=O)C(C)(C)C#N)C2)c1)C1CCCCC1.[H][H]
• InChI: InChI=1S/C28H39N3O3.H2/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);1H/t23?,24-;/m1./s1
• InChIKey: RQCHZIYNKFGLIH-RETUOTIWSA-N
• XLogP: 5.09
• TPSA: 90.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.65
LogP ≤ 5	5.09
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;molecular hydrogen?

The IUPAC name of 3-[1-(2-cyano-2-methylpropanoyl)piperidin-3-yl]-N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]benzamide;molecular hydrogen (CID 176579561) is 3-[1-(2-cyano-2-methylpropanoyl)piperidin-3-yl]-N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]benzamide;molecular hydrogen.

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

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

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

The InChIKey is RQCHZIYNKFGLIH-RETUOTIWSA-N. The full InChI is InChI=1S/C28H39N3O3.H2/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);1H/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;molecular hydrogen?

3-[1-(2-cyano-2-methylpropanoyl)piperidin-3-yl]-N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]benzamide;molecular hydrogen has a molecular weight of 467.65 g/mol, XLogP of 5.09, 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;molecular hydrogen is sourced from PubChem (CID 176579561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).