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

C89H100F16N14O19S4 — CID 160637462

IUPAC[2-(3,3-difluorobutan-2-yloxy)-5-methylsulfonylphenyl]-[1-methyl-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-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;methane;(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-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone
SMILESC.C.C.CC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CC2CC2(c2nc(C3(C(F)(F)F)CC3)no2)C1.CC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CC2CC2(c2noc(C3(C(F)(F)F)CC3)n2)C1.CC(F)(F)c1ccn(-c2ccc(S(C)(=O)=O)cc2C(=O)N2CC3CC3(c3noc(C(F)(F)F)n3)C2)n1.CC(Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CC2(C)CC2(c2noc(C(F)(F)F)n2)C1)C(C)(F)F
InChIInChI=1S/2C22H24F3N3O5S.C21H18F5N5O4S.C21H22F5N3O5S.3CH4/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;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)18-26-19(33-27-18)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;1-11(19(3,22)23)33-14-6-5-12(35(4,31)32)7-13(14)15(30)29-9-18(2)8-20(18,10-29)16-27-17(34-28-16)21(24,25)26;;;/h2*4-5,8,12-13H,6-7,9-11H2,1-3H3;3-7,11H,8-10H2,1-2H3;5-7,11H,8-10H2,1-4H3;3*1H4
InChIKeyRISOARSQYQMVKX-UHFFFAOYSA-N
MW2102.09 g/mol
LogP15.37
Rot. Bonds23

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

[2-(3,3-difluorobutan-2-yloxy)-5-methylsulfonylphenyl]-[1-methyl-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-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;methane;(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-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone (PubChem CID 160637462) has the molecular formula C89H100F16N14O19S4 and a molecular weight of 2102.09 g/mol. Its IUPAC name is [2-(3,3-difluorobutan-2-yloxy)-5-methylsulfonylphenyl]-[1-methyl-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-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;methane;(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-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone.

Molecular Properties

Compound Name[2-(3,3-difluorobutan-2-yloxy)-5-methylsulfonylphenyl]-[1-methyl-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-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;methane;(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-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone
PubChem CID160637462
Molecular FormulaC89H100F16N14O19S4
Molecular Weight2102.09 g/mol
Exact Mass2100.59
IUPAC Name[2-(3,3-difluorobutan-2-yloxy)-5-methylsulfonylphenyl]-[1-methyl-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-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;methane;(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-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone
SMILESC.C.C.CC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CC2CC2(c2nc(C3(C(F)(F)F)CC3)no2)C1.CC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CC2CC2(c2noc(C3(C(F)(F)F)CC3)n2)C1.CC(F)(F)c1ccn(-c2ccc(S(C)(=O)=O)cc2C(=O)N2CC3CC3(c3noc(C(F)(F)F)n3)C2)n1.CC(Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CC2(C)CC2(c2noc(C(F)(F)F)n2)C1)C(C)(F)F
InChIInChI=1S/2C22H24F3N3O5S.C21H18F5N5O4S.C21H22F5N3O5S.3CH4/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;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)18-26-19(33-27-18)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;1-11(19(3,22)23)33-14-6-5-12(35(4,31)32)7-13(14)15(30)29-9-18(2)8-20(18,10-29)16-27-17(34-28-16)21(24,25)26;;;/h2*4-5,8,12-13H,6-7,9-11H2,1-3H3;3-7,11H,8-10H2,1-2H3;5-7,11H,8-10H2,1-4H3;3*1H4
InChIKeyRISOARSQYQMVKX-UHFFFAOYSA-N
XLogP15.37
TPSA418.99 Ų
H-Bond Donors
H-Bond Acceptors29
Rotatable Bonds23
Heavy Atoms142
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002102.09
LogP ≤ 515.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1029

Analyze [2-(3,3-difluorobutan-2-yloxy)-5-methylsulfonylphenyl]-[1-methyl-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-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;methane;(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-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(3,3-difluorobutan-2-yloxy)-5-methylsulfonylphenyl]-[1-methyl-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-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;methane;(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-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone?
The IUPAC name of [2-(3,3-difluorobutan-2-yloxy)-5-methylsulfonylphenyl]-[1-methyl-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-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;methane;(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-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone (CID 160637462) is [2-(3,3-difluorobutan-2-yloxy)-5-methylsulfonylphenyl]-[1-methyl-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-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;methane;(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-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-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-methyl-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-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;methane;(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-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone?
The canonical SMILES for [2-(3,3-difluorobutan-2-yloxy)-5-methylsulfonylphenyl]-[1-methyl-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-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;methane;(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-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone is C.C.C.CC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CC2CC2(c2nc(C3(C(F)(F)F)CC3)no2)C1.CC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CC2CC2(c2noc(C3(C(F)(F)F)CC3)n2)C1.CC(F)(F)c1ccn(-c2ccc(S(C)(=O)=O)cc2C(=O)N2CC3CC3(c3noc(C(F)(F)F)n3)C2)n1.CC(Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CC2(C)CC2(c2noc(C(F)(F)F)n2)C1)C(C)(F)F.
What is the InChIKey of [2-(3,3-difluorobutan-2-yloxy)-5-methylsulfonylphenyl]-[1-methyl-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-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;methane;(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-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone?
The InChIKey is RISOARSQYQMVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H24F3N3O5S.C21H18F5N5O4S.C21H22F5N3O5S.3CH4/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;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)18-26-19(33-27-18)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;1-11(19(3,22)23)33-14-6-5-12(35(4,31)32)7-13(14)15(30)29-9-18(2)8-20(18,10-29)16-27-17(34-28-16)21(24,25)26;;;/h2*4-5,8,12-13H,6-7,9-11H2,1-3H3;3-7,11H,8-10H2,1-2H3;5-7,11H,8-10H2,1-4H3;3*1H4.
What are the key properties of [2-(3,3-difluorobutan-2-yloxy)-5-methylsulfonylphenyl]-[1-methyl-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-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;methane;(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-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone?
[2-(3,3-difluorobutan-2-yloxy)-5-methylsulfonylphenyl]-[1-methyl-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-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;methane;(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-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone has a molecular weight of 2102.09 g/mol, XLogP of 15.37, 23 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,3-difluorobutan-2-yloxy)-5-methylsulfonylphenyl]-[1-methyl-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-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;methane;(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-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone is sourced from PubChem (CID 160637462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).