N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-3-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]-2-fluorobenzamide

C28H41FN2O3 — CID 176579606

About N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-3-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]-2-fluorobenzamide

N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-3-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]-2-fluorobenzamide (PubChem CID 176579606) has the molecular formula C28H41FN2O3 and a molecular weight of 472.65 g/mol. Its IUPAC name is N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-3-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-3-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]-2-fluorobenzamide
• PubChem CID: 176579606
• Molecular Formula: C28H41FN2O3
• Molecular Weight: 472.65 g/mol
• Exact Mass: 472.31
• IUPAC Name: N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-3-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]-2-fluorobenzamide
• SMILES: CC(C)C(=O)[C@H](NC(=O)c1cccc(C2CCCN(C(=O)C(C)(C)C)C2)c1F)C1CCCCC1
• InChI: InChI=1S/C28H41FN2O3/c1-18(2)25(32)24(19-11-7-6-8-12-19)30-26(33)22-15-9-14-21(23(22)29)20-13-10-16-31(17-20)27(34)28(3,4)5/h9,14-15,18-20,24H,6-8,10-13,16-17H2,1-5H3,(H,30,33)/t20?,24-/m1/s1
• InChIKey: HOOBROPLHNSZOW-PIFIWZBESA-N
• XLogP: 5.48
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.65
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-3-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]-2-fluorobenzamide?

The IUPAC name of N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-3-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]-2-fluorobenzamide (CID 176579606) is N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-3-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]-2-fluorobenzamide.

What is the SMILES notation for N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-3-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]-2-fluorobenzamide?

The canonical SMILES for N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-3-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]-2-fluorobenzamide is CC(C)C(=O)[C@H](NC(=O)c1cccc(C2CCCN(C(=O)C(C)(C)C)C2)c1F)C1CCCCC1.

What is the InChIKey of N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-3-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]-2-fluorobenzamide?

The InChIKey is HOOBROPLHNSZOW-PIFIWZBESA-N. The full InChI is InChI=1S/C28H41FN2O3/c1-18(2)25(32)24(19-11-7-6-8-12-19)30-26(33)22-15-9-14-21(23(22)29)20-13-10-16-31(17-20)27(34)28(3,4)5/h9,14-15,18-20,24H,6-8,10-13,16-17H2,1-5H3,(H,30,33)/t20?,24-/m1/s1.

What are the key properties of N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-3-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]-2-fluorobenzamide?

N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-3-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]-2-fluorobenzamide has a molecular weight of 472.65 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-3-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]-2-fluorobenzamide is sourced from PubChem (CID 176579606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).