3-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)benzoyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)-3-azabicyclo[3.1.0]hexane-1-carboxamide

C20H22F6N2O6S — CID 123887271

About 3-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)benzoyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)-3-azabicyclo[3.1.0]hexane-1-carboxamide

3-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)benzoyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)-3-azabicyclo[3.1.0]hexane-1-carboxamide (PubChem CID 123887271) has the molecular formula C20H22F6N2O6S and a molecular weight of 532.46 g/mol. Its IUPAC name is 3-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)benzoyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)-3-azabicyclo[3.1.0]hexane-1-carboxamide.

Molecular Properties

• Compound Name: 3-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)benzoyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)-3-azabicyclo[3.1.0]hexane-1-carboxamide
• PubChem CID: 123887271
• Molecular Formula: C20H22F6N2O6S
• Molecular Weight: 532.46 g/mol
• Exact Mass: 532.11
• IUPAC Name: 3-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)benzoyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)-3-azabicyclo[3.1.0]hexane-1-carboxamide
• SMILES: CC(Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CC2CC2(C(=O)NCC(O)C(F)(F)F)C1)C(F)(F)F
• InChI: InChI=1S/C20H22F6N2O6S/c1-10(19(21,22)23)34-14-4-3-12(35(2,32)33)5-13(14)16(30)28-8-11-6-18(11,9-28)17(31)27-7-15(29)20(24,25)26/h3-5,10-11,15,29H,6-9H2,1-2H3,(H,27,31)
• InChIKey: GMVALYVGZKVJAU-UHFFFAOYSA-N
• XLogP: 1.92
• TPSA: 113.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.46
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)benzoyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)-3-azabicyclo[3.1.0]hexane-1-carboxamide?

The IUPAC name of 3-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)benzoyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)-3-azabicyclo[3.1.0]hexane-1-carboxamide (CID 123887271) is 3-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)benzoyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)-3-azabicyclo[3.1.0]hexane-1-carboxamide.

What is the SMILES notation for 3-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)benzoyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)-3-azabicyclo[3.1.0]hexane-1-carboxamide?

The canonical SMILES for 3-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)benzoyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)-3-azabicyclo[3.1.0]hexane-1-carboxamide is CC(Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CC2CC2(C(=O)NCC(O)C(F)(F)F)C1)C(F)(F)F.

What is the InChIKey of 3-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)benzoyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)-3-azabicyclo[3.1.0]hexane-1-carboxamide?

The InChIKey is GMVALYVGZKVJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F6N2O6S/c1-10(19(21,22)23)34-14-4-3-12(35(2,32)33)5-13(14)16(30)28-8-11-6-18(11,9-28)17(31)27-7-15(29)20(24,25)26/h3-5,10-11,15,29H,6-9H2,1-2H3,(H,27,31).

What are the key properties of 3-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)benzoyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)-3-azabicyclo[3.1.0]hexane-1-carboxamide?

3-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)benzoyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)-3-azabicyclo[3.1.0]hexane-1-carboxamide has a molecular weight of 532.46 g/mol, XLogP of 1.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)benzoyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)-3-azabicyclo[3.1.0]hexane-1-carboxamide is sourced from PubChem (CID 123887271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).