3-[(1S,5R)-3-(bicyclo[1.1.1]pentane-1-carbonyl)-3-azabicyclo[3.2.1]octan-8-yl]-N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-2-fluorobenzamide

C31H41FN2O3 — CID 177118842

About 3-[(1S,5R)-3-(bicyclo[1.1.1]pentane-1-carbonyl)-3-azabicyclo[3.2.1]octan-8-yl]-N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-2-fluorobenzamide

3-[(1S,5R)-3-(bicyclo[1.1.1]pentane-1-carbonyl)-3-azabicyclo[3.2.1]octan-8-yl]-N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-2-fluorobenzamide (PubChem CID 177118842) has the molecular formula C31H41FN2O3 and a molecular weight of 508.68 g/mol. Its IUPAC name is 3-[(1S,5R)-3-(bicyclo[1.1.1]pentane-1-carbonyl)-3-azabicyclo[3.2.1]octan-8-yl]-N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 3-[(1S,5R)-3-(bicyclo[1.1.1]pentane-1-carbonyl)-3-azabicyclo[3.2.1]octan-8-yl]-N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-2-fluorobenzamide
• PubChem CID: 177118842
• Molecular Formula: C31H41FN2O3
• Molecular Weight: 508.68 g/mol
• Exact Mass: 508.31
• IUPAC Name: 3-[(1S,5R)-3-(bicyclo[1.1.1]pentane-1-carbonyl)-3-azabicyclo[3.2.1]octan-8-yl]-N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-2-fluorobenzamide
• SMILES: CC(C)C(=O)[C@H](NC(=O)c1cccc(C2[C@@H]3CC[C@H]2CN(C(=O)C24CC(C2)C4)C3)c1F)C1CCCCC1
• InChI: InChI=1S/C31H41FN2O3/c1-18(2)28(35)27(20-7-4-3-5-8-20)33-29(36)24-10-6-9-23(26(24)32)25-21-11-12-22(25)17-34(16-21)30(37)31-13-19(14-31)15-31/h6,9-10,18-22,25,27H,3-5,7-8,11-17H2,1-2H3,(H,33,36)/t19?,21-,22+,25?,27-,31?/m1/s1
• InChIKey: ZETYTVQVVXWFJQ-OEPCBRIKSA-N
• XLogP: 5.48
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.68
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,5R)-3-(bicyclo[1.1.1]pentane-1-carbonyl)-3-azabicyclo[3.2.1]octan-8-yl]-N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-2-fluorobenzamide?

The IUPAC name of 3-[(1S,5R)-3-(bicyclo[1.1.1]pentane-1-carbonyl)-3-azabicyclo[3.2.1]octan-8-yl]-N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-2-fluorobenzamide (CID 177118842) is 3-[(1S,5R)-3-(bicyclo[1.1.1]pentane-1-carbonyl)-3-azabicyclo[3.2.1]octan-8-yl]-N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-2-fluorobenzamide.

What is the SMILES notation for 3-[(1S,5R)-3-(bicyclo[1.1.1]pentane-1-carbonyl)-3-azabicyclo[3.2.1]octan-8-yl]-N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-2-fluorobenzamide?

The canonical SMILES for 3-[(1S,5R)-3-(bicyclo[1.1.1]pentane-1-carbonyl)-3-azabicyclo[3.2.1]octan-8-yl]-N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-2-fluorobenzamide is CC(C)C(=O)[C@H](NC(=O)c1cccc(C2[C@@H]3CC[C@H]2CN(C(=O)C24CC(C2)C4)C3)c1F)C1CCCCC1.

What is the InChIKey of 3-[(1S,5R)-3-(bicyclo[1.1.1]pentane-1-carbonyl)-3-azabicyclo[3.2.1]octan-8-yl]-N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-2-fluorobenzamide?

The InChIKey is ZETYTVQVVXWFJQ-OEPCBRIKSA-N. The full InChI is InChI=1S/C31H41FN2O3/c1-18(2)28(35)27(20-7-4-3-5-8-20)33-29(36)24-10-6-9-23(26(24)32)25-21-11-12-22(25)17-34(16-21)30(37)31-13-19(14-31)15-31/h6,9-10,18-22,25,27H,3-5,7-8,11-17H2,1-2H3,(H,33,36)/t19?,21-,22+,25?,27-,31?/m1/s1.

What are the key properties of 3-[(1S,5R)-3-(bicyclo[1.1.1]pentane-1-carbonyl)-3-azabicyclo[3.2.1]octan-8-yl]-N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-2-fluorobenzamide?

3-[(1S,5R)-3-(bicyclo[1.1.1]pentane-1-carbonyl)-3-azabicyclo[3.2.1]octan-8-yl]-N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-2-fluorobenzamide has a molecular weight of 508.68 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S,5R)-3-(bicyclo[1.1.1]pentane-1-carbonyl)-3-azabicyclo[3.2.1]octan-8-yl]-N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-2-fluorobenzamide is sourced from PubChem (CID 177118842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).