[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone

C18H17F6N3O5S — CID 89404033

About [5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone

[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone (PubChem CID 89404033) has the molecular formula C18H17F6N3O5S and a molecular weight of 501.41 g/mol. Its IUPAC name is [5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
• PubChem CID: 89404033
• Molecular Formula: C18H17F6N3O5S
• Molecular Weight: 501.41 g/mol
• Exact Mass: 501.08
• IUPAC Name: [5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
• SMILES: CC(Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCC(c2nc(C(F)(F)F)no2)C1)C(F)(F)F
• InChI: InChI=1S/C18H17F6N3O5S/c1-9(17(19,20)21)31-13-4-3-11(33(2,29)30)7-12(13)15(28)27-6-5-10(8-27)14-25-16(26-32-14)18(22,23)24/h3-4,7,9-10H,5-6,8H2,1-2H3
• InChIKey: ZWUNORUKCCXKIE-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 102.60 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.41
LogP ≤ 5	3.45
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]-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone?

The IUPAC name of [5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone (CID 89404033) is [5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone.

What is the SMILES notation for [5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone?

The canonical SMILES for [5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone is CC(Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCC(c2nc(C(F)(F)F)no2)C1)C(F)(F)F.

What is the InChIKey of [5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone?

The InChIKey is ZWUNORUKCCXKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F6N3O5S/c1-9(17(19,20)21)31-13-4-3-11(33(2,29)30)7-12(13)15(28)27-6-5-10(8-27)14-25-16(26-32-14)18(22,23)24/h3-4,7,9-10H,5-6,8H2,1-2H3.

What are the key properties of [5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone?

[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone has a molecular weight of 501.41 g/mol, XLogP of 3.45, 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]-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 89404033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).