[2-(2-methylpropoxy)-5-methylsulfonylphenyl]-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone

C20H22F3N3O5S — CID 71246690

IUPAC[2-(2-methylpropoxy)-5-methylsulfonylphenyl]-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone
SMILESCC(C)COc1ccc(S(C)(=O)=O)cc1C(=O)N1CC2CC2(c2noc(C(F)(F)F)n2)C1
InChIInChI=1S/C20H22F3N3O5S/c1-11(2)9-30-15-5-4-13(32(3,28)29)6-14(15)16(27)26-8-12-7-19(12,10-26)17-24-18(31-25-17)20(21,22)23/h4-6,11-12H,7-10H2,1-3H3
InChIKeyGFCQKQNYEHZELL-UHFFFAOYSA-N
MW473.47 g/mol
LogP2.94
Rot. Bonds6

About [2-(2-methylpropoxy)-5-methylsulfonylphenyl]-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone

[2-(2-methylpropoxy)-5-methylsulfonylphenyl]-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone (PubChem CID 71246690) has the molecular formula C20H22F3N3O5S and a molecular weight of 473.47 g/mol. Its IUPAC name is [2-(2-methylpropoxy)-5-methylsulfonylphenyl]-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone.

Molecular Properties

Compound Name[2-(2-methylpropoxy)-5-methylsulfonylphenyl]-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone
PubChem CID71246690
Molecular FormulaC20H22F3N3O5S
Molecular Weight473.47 g/mol
Exact Mass473.12
IUPAC Name[2-(2-methylpropoxy)-5-methylsulfonylphenyl]-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone
SMILESCC(C)COc1ccc(S(C)(=O)=O)cc1C(=O)N1CC2CC2(c2noc(C(F)(F)F)n2)C1
InChIInChI=1S/C20H22F3N3O5S/c1-11(2)9-30-15-5-4-13(32(3,28)29)6-14(15)16(27)26-8-12-7-19(12,10-26)17-24-18(31-25-17)20(21,22)23/h4-6,11-12H,7-10H2,1-3H3
InChIKeyGFCQKQNYEHZELL-UHFFFAOYSA-N
XLogP2.94
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.47
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpropoxy)-5-methylsulfonylphenyl]-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone?
The IUPAC name of [2-(2-methylpropoxy)-5-methylsulfonylphenyl]-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone (CID 71246690) is [2-(2-methylpropoxy)-5-methylsulfonylphenyl]-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone.
What is the SMILES notation for [2-(2-methylpropoxy)-5-methylsulfonylphenyl]-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone?
The canonical SMILES for [2-(2-methylpropoxy)-5-methylsulfonylphenyl]-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone is CC(C)COc1ccc(S(C)(=O)=O)cc1C(=O)N1CC2CC2(c2noc(C(F)(F)F)n2)C1.
What is the InChIKey of [2-(2-methylpropoxy)-5-methylsulfonylphenyl]-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone?
The InChIKey is GFCQKQNYEHZELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O5S/c1-11(2)9-30-15-5-4-13(32(3,28)29)6-14(15)16(27)26-8-12-7-19(12,10-26)17-24-18(31-25-17)20(21,22)23/h4-6,11-12H,7-10H2,1-3H3.
What are the key properties of [2-(2-methylpropoxy)-5-methylsulfonylphenyl]-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone?
[2-(2-methylpropoxy)-5-methylsulfonylphenyl]-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone has a molecular weight of 473.47 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpropoxy)-5-methylsulfonylphenyl]-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone is sourced from PubChem (CID 71246690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).