[2-(3,3-difluorobutan-2-yloxy)-5-methylsulfonylphenyl]-[1-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone;[2-[3-(1,1-difluoroethyl)pyrazol-1-yl]-5-methylsulfonylphenyl]-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-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

C65H65F13N10O14S3 — CID 161068377

About [2-(3,3-difluorobutan-2-yloxy)-5-methylsulfonylphenyl]-[1-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone;[2-[3-(1,1-difluoroethyl)pyrazol-1-yl]-5-methylsulfonylphenyl]-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-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

[2-(3,3-difluorobutan-2-yloxy)-5-methylsulfonylphenyl]-[1-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone;[2-[3-(1,1-difluoroethyl)pyrazol-1-yl]-5-methylsulfonylphenyl]-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-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 161068377) has the molecular formula C65H65F13N10O14S3 and a molecular weight of 1553.47 g/mol. Its IUPAC name is [2-(3,3-difluorobutan-2-yloxy)-5-methylsulfonylphenyl]-[1-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone;[2-[3-(1,1-difluoroethyl)pyrazol-1-yl]-5-methylsulfonylphenyl]-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-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.

Molecular Properties

• Compound Name: [2-(3,3-difluorobutan-2-yloxy)-5-methylsulfonylphenyl]-[1-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone;[2-[3-(1,1-difluoroethyl)pyrazol-1-yl]-5-methylsulfonylphenyl]-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-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: 161068377
• Molecular Formula: C65H65F13N10O14S3
• Molecular Weight: 1553.47 g/mol
• Exact Mass: 1552.36
• IUPAC Name: [2-(3,3-difluorobutan-2-yloxy)-5-methylsulfonylphenyl]-[1-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone;[2-[3-(1,1-difluoroethyl)pyrazol-1-yl]-5-methylsulfonylphenyl]-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-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
• SMILES: CC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CC2CC2(c2nc(C3(C(F)(F)F)CC3)no2)C1.CC(F)(F)c1ccn(-c2ccc(S(C)(=O)=O)cc2C(=O)N2CC3CC3(c3noc(C(F)(F)F)n3)C2)n1.Cc1c(C23CC2CN(C(=O)c2cc(S(C)(=O)=O)ccc2OC(C)C(C)(F)F)C3)noc1C(F)(F)F
• InChI: InChI=1S/C22H23F5N2O5S.C22H24F3N3O5S.C21H18F5N5O4S/c1-11-17(28-34-18(11)22(25,26)27)21-8-13(21)9-29(10-21)19(30)15-7-14(35(4,31)32)5-6-16(15)33-12(2)20(3,23)24;1-12(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;1-19(22,23)15-5-6-31(28-15)14-4-3-12(36(2,33)34)7-13(14)16(32)30-9-11-8-20(11,10-30)17-27-18(35-29-17)21(24,25)26/h5-7,12-13H,8-10H2,1-4H3;4-5,8,12-13H,6-7,9-11H2,1-3H3;3-7,11H,8-10H2,1-2H3
• InChIKey: UEIGQNWPIRXMLN-UHFFFAOYSA-N
• XLogP: 10.71
• TPSA: 303.50 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 17
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1553.47
LogP ≤ 5	10.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of [2-(3,3-difluorobutan-2-yloxy)-5-methylsulfonylphenyl]-[1-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone;[2-[3-(1,1-difluoroethyl)pyrazol-1-yl]-5-methylsulfonylphenyl]-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-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?

The IUPAC name of [2-(3,3-difluorobutan-2-yloxy)-5-methylsulfonylphenyl]-[1-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone;[2-[3-(1,1-difluoroethyl)pyrazol-1-yl]-5-methylsulfonylphenyl]-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-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 (CID 161068377) is [2-(3,3-difluorobutan-2-yloxy)-5-methylsulfonylphenyl]-[1-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone;[2-[3-(1,1-difluoroethyl)pyrazol-1-yl]-5-methylsulfonylphenyl]-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-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.

What is the SMILES notation for [2-(3,3-difluorobutan-2-yloxy)-5-methylsulfonylphenyl]-[1-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone;[2-[3-(1,1-difluoroethyl)pyrazol-1-yl]-5-methylsulfonylphenyl]-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-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?

The canonical SMILES for [2-(3,3-difluorobutan-2-yloxy)-5-methylsulfonylphenyl]-[1-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone;[2-[3-(1,1-difluoroethyl)pyrazol-1-yl]-5-methylsulfonylphenyl]-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-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 is CC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CC2CC2(c2nc(C3(C(F)(F)F)CC3)no2)C1.CC(F)(F)c1ccn(-c2ccc(S(C)(=O)=O)cc2C(=O)N2CC3CC3(c3noc(C(F)(F)F)n3)C2)n1.Cc1c(C23CC2CN(C(=O)c2cc(S(C)(=O)=O)ccc2OC(C)C(C)(F)F)C3)noc1C(F)(F)F.

What is the InChIKey of [2-(3,3-difluorobutan-2-yloxy)-5-methylsulfonylphenyl]-[1-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone;[2-[3-(1,1-difluoroethyl)pyrazol-1-yl]-5-methylsulfonylphenyl]-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-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?

The InChIKey is UEIGQNWPIRXMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F5N2O5S.C22H24F3N3O5S.C21H18F5N5O4S/c1-11-17(28-34-18(11)22(25,26)27)21-8-13(21)9-29(10-21)19(30)15-7-14(35(4,31)32)5-6-16(15)33-12(2)20(3,23)24;1-12(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;1-19(22,23)15-5-6-31(28-15)14-4-3-12(36(2,33)34)7-13(14)16(32)30-9-11-8-20(11,10-30)17-27-18(35-29-17)21(24,25)26/h5-7,12-13H,8-10H2,1-4H3;4-5,8,12-13H,6-7,9-11H2,1-3H3;3-7,11H,8-10H2,1-2H3.

What are the key properties of [2-(3,3-difluorobutan-2-yloxy)-5-methylsulfonylphenyl]-[1-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone;[2-[3-(1,1-difluoroethyl)pyrazol-1-yl]-5-methylsulfonylphenyl]-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-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?

[2-(3,3-difluorobutan-2-yloxy)-5-methylsulfonylphenyl]-[1-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone;[2-[3-(1,1-difluoroethyl)pyrazol-1-yl]-5-methylsulfonylphenyl]-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-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 1553.47 g/mol, XLogP of 10.71, 17 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3,3-difluorobutan-2-yloxy)-5-methylsulfonylphenyl]-[1-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone;[2-[3-(1,1-difluoroethyl)pyrazol-1-yl]-5-methylsulfonylphenyl]-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-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 is sourced from PubChem (CID 161068377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).