[1-[5-(3,3-difluoro-2-methylbutan-2-yl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone

C23H26F5N3O5S — CID 166738645

IUPAC[1-[5-(3,3-difluoro-2-methylbutan-2-yl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone
SMILESC[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CC2CC2(c2noc(C(C)(C)C(C)(F)F)n2)C1)C(F)(F)F
InChIInChI=1S/C23H26F5N3O5S/c1-12(23(26,27)28)35-16-7-6-14(37(5,33)34)8-15(16)17(32)31-10-13-9-22(13,11-31)18-29-19(36-30-18)20(2,3)21(4,24)25/h6-8,12-13H,9-11H2,1-5H3/t12-,13?,22?/m0/s1
InChIKeyALYQBVPSIQHBSE-RKMNEVLWSA-N
MW551.53 g/mol
LogP4.15
Rot. Bonds7

About [1-[5-(3,3-difluoro-2-methylbutan-2-yl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone

[1-[5-(3,3-difluoro-2-methylbutan-2-yl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone (PubChem CID 166738645) has the molecular formula C23H26F5N3O5S and a molecular weight of 551.53 g/mol. Its IUPAC name is [1-[5-(3,3-difluoro-2-methylbutan-2-yl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone.

Molecular Properties

Compound Name[1-[5-(3,3-difluoro-2-methylbutan-2-yl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone
PubChem CID166738645
Molecular FormulaC23H26F5N3O5S
Molecular Weight551.53 g/mol
Exact Mass551.15
IUPAC Name[1-[5-(3,3-difluoro-2-methylbutan-2-yl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone
SMILESC[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CC2CC2(c2noc(C(C)(C)C(C)(F)F)n2)C1)C(F)(F)F
InChIInChI=1S/C23H26F5N3O5S/c1-12(23(26,27)28)35-16-7-6-14(37(5,33)34)8-15(16)17(32)31-10-13-9-22(13,11-31)18-29-19(36-30-18)20(2,3)21(4,24)25/h6-8,12-13H,9-11H2,1-5H3/t12-,13?,22?/m0/s1
InChIKeyALYQBVPSIQHBSE-RKMNEVLWSA-N
XLogP4.15
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.53
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [1-[5-(3,3-difluoro-2-methylbutan-2-yl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[5-(3,3-difluoro-2-methylbutan-2-yl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone?
The IUPAC name of [1-[5-(3,3-difluoro-2-methylbutan-2-yl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone (CID 166738645) is [1-[5-(3,3-difluoro-2-methylbutan-2-yl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone.
What is the SMILES notation for [1-[5-(3,3-difluoro-2-methylbutan-2-yl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone?
The canonical SMILES for [1-[5-(3,3-difluoro-2-methylbutan-2-yl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone is C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CC2CC2(c2noc(C(C)(C)C(C)(F)F)n2)C1)C(F)(F)F.
What is the InChIKey of [1-[5-(3,3-difluoro-2-methylbutan-2-yl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone?
The InChIKey is ALYQBVPSIQHBSE-RKMNEVLWSA-N. The full InChI is InChI=1S/C23H26F5N3O5S/c1-12(23(26,27)28)35-16-7-6-14(37(5,33)34)8-15(16)17(32)31-10-13-9-22(13,11-31)18-29-19(36-30-18)20(2,3)21(4,24)25/h6-8,12-13H,9-11H2,1-5H3/t12-,13?,22?/m0/s1.
What are the key properties of [1-[5-(3,3-difluoro-2-methylbutan-2-yl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone?
[1-[5-(3,3-difluoro-2-methylbutan-2-yl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone has a molecular weight of 551.53 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(3,3-difluoro-2-methylbutan-2-yl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone is sourced from PubChem (CID 166738645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).