3-[(3S)-1-(bicyclo[2.1.1]hexane-1-carbonyl)piperidin-3-yl]-N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-2-fluorobenzamide

C30H41FN2O3 — CID 176576145

About 3-[(3S)-1-(bicyclo[2.1.1]hexane-1-carbonyl)piperidin-3-yl]-N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-2-fluorobenzamide

3-[(3S)-1-(bicyclo[2.1.1]hexane-1-carbonyl)piperidin-3-yl]-N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-2-fluorobenzamide (PubChem CID 176576145) has the molecular formula C30H41FN2O3 and a molecular weight of 496.67 g/mol. Its IUPAC name is 3-[(3S)-1-(bicyclo[2.1.1]hexane-1-carbonyl)piperidin-3-yl]-N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 3-[(3S)-1-(bicyclo[2.1.1]hexane-1-carbonyl)piperidin-3-yl]-N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-2-fluorobenzamide
• PubChem CID: 176576145
• Molecular Formula: C30H41FN2O3
• Molecular Weight: 496.67 g/mol
• Exact Mass: 496.31
• IUPAC Name: 3-[(3S)-1-(bicyclo[2.1.1]hexane-1-carbonyl)piperidin-3-yl]-N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-2-fluorobenzamide
• SMILES: CC(C)C(=O)[C@H](NC(=O)c1cccc([C@@H]2CCCN(C(=O)C34CCC(C3)C4)C2)c1F)C1CCCCC1
• InChI: InChI=1S/C30H41FN2O3/c1-19(2)27(34)26(21-8-4-3-5-9-21)32-28(35)24-12-6-11-23(25(24)31)22-10-7-15-33(18-22)29(36)30-14-13-20(16-30)17-30/h6,11-12,19-22,26H,3-5,7-10,13-18H2,1-2H3,(H,32,35)/t20?,22-,26-,30?/m1/s1
• InChIKey: IDAWAFWYTMXYQG-LONIYCHXSA-N
• XLogP: 5.63
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.67
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-(bicyclo[2.1.1]hexane-1-carbonyl)piperidin-3-yl]-N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-2-fluorobenzamide?

The IUPAC name of 3-[(3S)-1-(bicyclo[2.1.1]hexane-1-carbonyl)piperidin-3-yl]-N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-2-fluorobenzamide (CID 176576145) is 3-[(3S)-1-(bicyclo[2.1.1]hexane-1-carbonyl)piperidin-3-yl]-N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-2-fluorobenzamide.

What is the SMILES notation for 3-[(3S)-1-(bicyclo[2.1.1]hexane-1-carbonyl)piperidin-3-yl]-N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-2-fluorobenzamide?

The canonical SMILES for 3-[(3S)-1-(bicyclo[2.1.1]hexane-1-carbonyl)piperidin-3-yl]-N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-2-fluorobenzamide is CC(C)C(=O)[C@H](NC(=O)c1cccc([C@@H]2CCCN(C(=O)C34CCC(C3)C4)C2)c1F)C1CCCCC1.

What is the InChIKey of 3-[(3S)-1-(bicyclo[2.1.1]hexane-1-carbonyl)piperidin-3-yl]-N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-2-fluorobenzamide?

The InChIKey is IDAWAFWYTMXYQG-LONIYCHXSA-N. The full InChI is InChI=1S/C30H41FN2O3/c1-19(2)27(34)26(21-8-4-3-5-9-21)32-28(35)24-12-6-11-23(25(24)31)22-10-7-15-33(18-22)29(36)30-14-13-20(16-30)17-30/h6,11-12,19-22,26H,3-5,7-10,13-18H2,1-2H3,(H,32,35)/t20?,22-,26-,30?/m1/s1.

What are the key properties of 3-[(3S)-1-(bicyclo[2.1.1]hexane-1-carbonyl)piperidin-3-yl]-N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-2-fluorobenzamide?

3-[(3S)-1-(bicyclo[2.1.1]hexane-1-carbonyl)piperidin-3-yl]-N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-2-fluorobenzamide has a molecular weight of 496.67 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S)-1-(bicyclo[2.1.1]hexane-1-carbonyl)piperidin-3-yl]-N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-2-fluorobenzamide is sourced from PubChem (CID 176576145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).