[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[1-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone

C20H20F6N4O4S — CID 71513827

About [5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[1-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone

[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[1-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone (PubChem CID 71513827) has the molecular formula C20H20F6N4O4S and a molecular weight of 526.46 g/mol. Its IUPAC name is [5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[1-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone.

Molecular Properties

• Compound Name: [5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[1-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone
• PubChem CID: 71513827
• Molecular Formula: C20H20F6N4O4S
• Molecular Weight: 526.46 g/mol
• Exact Mass: 526.11
• IUPAC Name: [5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[1-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone
• SMILES: CC(Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CC2CC2(c2nc(C(F)(F)F)n(C)n2)C1)C(F)(F)F
• InChI: InChI=1S/C20H20F6N4O4S/c1-10(19(21,22)23)34-14-5-4-12(35(3,32)33)6-13(14)15(31)30-8-11-7-18(11,9-30)16-27-17(20(24,25)26)29(2)28-16/h4-6,10-11H,7-9H2,1-3H3
• InChIKey: FHDWOKWSVCTRHG-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 94.39 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.46
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[1-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone?

The IUPAC name of [5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[1-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone (CID 71513827) is [5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[1-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone.

What is the SMILES notation for [5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[1-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone?

The canonical SMILES for [5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[1-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone is CC(Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CC2CC2(c2nc(C(F)(F)F)n(C)n2)C1)C(F)(F)F.

What is the InChIKey of [5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[1-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone?

The InChIKey is FHDWOKWSVCTRHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F6N4O4S/c1-10(19(21,22)23)34-14-5-4-12(35(3,32)33)6-13(14)15(31)30-8-11-7-18(11,9-30)16-27-17(20(24,25)26)29(2)28-16/h4-6,10-11H,7-9H2,1-3H3.

What are the key properties of [5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[1-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone?

[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[1-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone has a molecular weight of 526.46 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[1-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone is sourced from PubChem (CID 71513827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).