(5-methylsulfonyl-2-propan-2-yloxyphenyl)-[1-[3-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone

C22H24F3N3O5S — CID 71246134

IUPAC(5-methylsulfonyl-2-propan-2-yloxyphenyl)-[1-[3-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone
SMILESCC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CC2CC2(c2nc(C3(C(F)(F)F)CC3)no2)C1
InChIInChI=1S/C22H24F3N3O5S/c1-12(2)32-16-5-4-14(34(3,30)31)8-15(16)17(29)28-10-13-9-20(13,11-28)19-26-18(27-33-19)21(6-7-21)22(23,24)25/h4-5,8,12-13H,6-7,9-11H2,1-3H3
InChIKeyQUJCNTWVLNFCIR-UHFFFAOYSA-N
MW499.51 g/mol
LogP3.27
Rot. Bonds6

About (5-methylsulfonyl-2-propan-2-yloxyphenyl)-[1-[3-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone

(5-methylsulfonyl-2-propan-2-yloxyphenyl)-[1-[3-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone (PubChem CID 71246134) has the molecular formula C22H24F3N3O5S and a molecular weight of 499.51 g/mol. Its IUPAC name is (5-methylsulfonyl-2-propan-2-yloxyphenyl)-[1-[3-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone.

Molecular Properties

Compound Name(5-methylsulfonyl-2-propan-2-yloxyphenyl)-[1-[3-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone
PubChem CID71246134
Molecular FormulaC22H24F3N3O5S
Molecular Weight499.51 g/mol
Exact Mass499.14
IUPAC Name(5-methylsulfonyl-2-propan-2-yloxyphenyl)-[1-[3-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone
SMILESCC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CC2CC2(c2nc(C3(C(F)(F)F)CC3)no2)C1
InChIInChI=1S/C22H24F3N3O5S/c1-12(2)32-16-5-4-14(34(3,30)31)8-15(16)17(29)28-10-13-9-20(13,11-28)19-26-18(27-33-19)21(6-7-21)22(23,24)25/h4-5,8,12-13H,6-7,9-11H2,1-3H3
InChIKeyQUJCNTWVLNFCIR-UHFFFAOYSA-N
XLogP3.27
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.51
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5-methylsulfonyl-2-propan-2-yloxyphenyl)-[1-[3-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone?
The IUPAC name of (5-methylsulfonyl-2-propan-2-yloxyphenyl)-[1-[3-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone (CID 71246134) is (5-methylsulfonyl-2-propan-2-yloxyphenyl)-[1-[3-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone.
What is the SMILES notation for (5-methylsulfonyl-2-propan-2-yloxyphenyl)-[1-[3-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone?
The canonical SMILES for (5-methylsulfonyl-2-propan-2-yloxyphenyl)-[1-[3-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone is CC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CC2CC2(c2nc(C3(C(F)(F)F)CC3)no2)C1.
What is the InChIKey of (5-methylsulfonyl-2-propan-2-yloxyphenyl)-[1-[3-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone?
The InChIKey is QUJCNTWVLNFCIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O5S/c1-12(2)32-16-5-4-14(34(3,30)31)8-15(16)17(29)28-10-13-9-20(13,11-28)19-26-18(27-33-19)21(6-7-21)22(23,24)25/h4-5,8,12-13H,6-7,9-11H2,1-3H3.
What are the key properties of (5-methylsulfonyl-2-propan-2-yloxyphenyl)-[1-[3-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone?
(5-methylsulfonyl-2-propan-2-yloxyphenyl)-[1-[3-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone has a molecular weight of 499.51 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methylsulfonyl-2-propan-2-yloxyphenyl)-[1-[3-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone is sourced from PubChem (CID 71246134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).