[5-methylsulfonyl-2-(3,3,3-trifluoroprop-1-en-2-yloxy)phenyl]-[1-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone

C22H19F6N3O5S — CID 126698829

IUPAC[5-methylsulfonyl-2-(3,3,3-trifluoroprop-1-en-2-yloxy)phenyl]-[1-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone
SMILESC=C(Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CC2CC2(c2noc(C3(C(F)(F)F)CC3)n2)C1)C(F)(F)F
InChIInChI=1S/C22H19F6N3O5S/c1-11(21(23,24)25)35-15-4-3-13(37(2,33)34)7-14(15)16(32)31-9-12-8-19(12,10-31)17-29-18(36-30-17)20(5-6-20)22(26,27)28/h3-4,7,12H,1,5-6,8-10H2,2H3
InChIKeyAFYNFMOMYMRGNK-UHFFFAOYSA-N
MW551.47 g/mol
LogP3.94
Rot. Bonds6

About [5-methylsulfonyl-2-(3,3,3-trifluoroprop-1-en-2-yloxy)phenyl]-[1-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone

[5-methylsulfonyl-2-(3,3,3-trifluoroprop-1-en-2-yloxy)phenyl]-[1-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone (PubChem CID 126698829) has the molecular formula C22H19F6N3O5S and a molecular weight of 551.47 g/mol. Its IUPAC name is [5-methylsulfonyl-2-(3,3,3-trifluoroprop-1-en-2-yloxy)phenyl]-[1-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone.

Molecular Properties

Compound Name[5-methylsulfonyl-2-(3,3,3-trifluoroprop-1-en-2-yloxy)phenyl]-[1-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone
PubChem CID126698829
Molecular FormulaC22H19F6N3O5S
Molecular Weight551.47 g/mol
Exact Mass551.09
IUPAC Name[5-methylsulfonyl-2-(3,3,3-trifluoroprop-1-en-2-yloxy)phenyl]-[1-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone
SMILESC=C(Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CC2CC2(c2noc(C3(C(F)(F)F)CC3)n2)C1)C(F)(F)F
InChIInChI=1S/C22H19F6N3O5S/c1-11(21(23,24)25)35-15-4-3-13(37(2,33)34)7-14(15)16(32)31-9-12-8-19(12,10-31)17-29-18(36-30-17)20(5-6-20)22(26,27)28/h3-4,7,12H,1,5-6,8-10H2,2H3
InChIKeyAFYNFMOMYMRGNK-UHFFFAOYSA-N
XLogP3.94
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.47
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-methylsulfonyl-2-(3,3,3-trifluoroprop-1-en-2-yloxy)phenyl]-[1-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone?
The IUPAC name of [5-methylsulfonyl-2-(3,3,3-trifluoroprop-1-en-2-yloxy)phenyl]-[1-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone (CID 126698829) is [5-methylsulfonyl-2-(3,3,3-trifluoroprop-1-en-2-yloxy)phenyl]-[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 [5-methylsulfonyl-2-(3,3,3-trifluoroprop-1-en-2-yloxy)phenyl]-[1-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone?
The canonical SMILES for [5-methylsulfonyl-2-(3,3,3-trifluoroprop-1-en-2-yloxy)phenyl]-[1-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone is C=C(Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CC2CC2(c2noc(C3(C(F)(F)F)CC3)n2)C1)C(F)(F)F.
What is the InChIKey of [5-methylsulfonyl-2-(3,3,3-trifluoroprop-1-en-2-yloxy)phenyl]-[1-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone?
The InChIKey is AFYNFMOMYMRGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F6N3O5S/c1-11(21(23,24)25)35-15-4-3-13(37(2,33)34)7-14(15)16(32)31-9-12-8-19(12,10-31)17-29-18(36-30-17)20(5-6-20)22(26,27)28/h3-4,7,12H,1,5-6,8-10H2,2H3.
What are the key properties of [5-methylsulfonyl-2-(3,3,3-trifluoroprop-1-en-2-yloxy)phenyl]-[1-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone?
[5-methylsulfonyl-2-(3,3,3-trifluoroprop-1-en-2-yloxy)phenyl]-[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 551.47 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methylsulfonyl-2-(3,3,3-trifluoroprop-1-en-2-yloxy)phenyl]-[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 126698829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).