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

C22H24F3N3O6S — CID 71246318

IUPAC[(1R)-1-[5-(1-methoxycyclopropyl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-[5-methylsulfonyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone
SMILESCOC1(c2nc([C@]34CC3CN(C(=O)c3cc(S(C)(=O)=O)ccc3O[C@H](C)C(F)(F)F)C4)no2)CC1
InChIInChI=1S/C22H24F3N3O6S/c1-12(22(23,24)25)33-16-5-4-14(35(3,30)31)8-15(16)17(29)28-10-13-9-20(13,11-28)18-26-19(34-27-18)21(32-2)6-7-21/h4-5,8,12-13H,6-7,9-11H2,1-3H3/t12-,13?,20+/m1/s1
InChIKeyYLCBVNSUBDMXEA-DTTOPDMNSA-N
MW515.51 g/mol
LogP2.85
Rot. Bonds7

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

[(1R)-1-[5-(1-methoxycyclopropyl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-[5-methylsulfonyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone (PubChem CID 71246318) has the molecular formula C22H24F3N3O6S and a molecular weight of 515.51 g/mol. Its IUPAC name is [(1R)-1-[5-(1-methoxycyclopropyl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-[5-methylsulfonyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone.

Molecular Properties

Compound Name[(1R)-1-[5-(1-methoxycyclopropyl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-[5-methylsulfonyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone
PubChem CID71246318
Molecular FormulaC22H24F3N3O6S
Molecular Weight515.51 g/mol
Exact Mass515.13
IUPAC Name[(1R)-1-[5-(1-methoxycyclopropyl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-[5-methylsulfonyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone
SMILESCOC1(c2nc([C@]34CC3CN(C(=O)c3cc(S(C)(=O)=O)ccc3O[C@H](C)C(F)(F)F)C4)no2)CC1
InChIInChI=1S/C22H24F3N3O6S/c1-12(22(23,24)25)33-16-5-4-14(35(3,30)31)8-15(16)17(29)28-10-13-9-20(13,11-28)18-26-19(34-27-18)21(32-2)6-7-21/h4-5,8,12-13H,6-7,9-11H2,1-3H3/t12-,13?,20+/m1/s1
InChIKeyYLCBVNSUBDMXEA-DTTOPDMNSA-N
XLogP2.85
TPSA111.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.51
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[5-(1-methoxycyclopropyl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-[5-methylsulfonyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone?
The IUPAC name of [(1R)-1-[5-(1-methoxycyclopropyl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-[5-methylsulfonyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone (CID 71246318) is [(1R)-1-[5-(1-methoxycyclopropyl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-[5-methylsulfonyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone.
What is the SMILES notation for [(1R)-1-[5-(1-methoxycyclopropyl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-[5-methylsulfonyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone?
The canonical SMILES for [(1R)-1-[5-(1-methoxycyclopropyl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-[5-methylsulfonyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone is COC1(c2nc([C@]34CC3CN(C(=O)c3cc(S(C)(=O)=O)ccc3O[C@H](C)C(F)(F)F)C4)no2)CC1.
What is the InChIKey of [(1R)-1-[5-(1-methoxycyclopropyl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-[5-methylsulfonyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone?
The InChIKey is YLCBVNSUBDMXEA-DTTOPDMNSA-N. The full InChI is InChI=1S/C22H24F3N3O6S/c1-12(22(23,24)25)33-16-5-4-14(35(3,30)31)8-15(16)17(29)28-10-13-9-20(13,11-28)18-26-19(34-27-18)21(32-2)6-7-21/h4-5,8,12-13H,6-7,9-11H2,1-3H3/t12-,13?,20+/m1/s1.
What are the key properties of [(1R)-1-[5-(1-methoxycyclopropyl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-[5-methylsulfonyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone?
[(1R)-1-[5-(1-methoxycyclopropyl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-[5-methylsulfonyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone has a molecular weight of 515.51 g/mol, XLogP of 2.85, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[5-(1-methoxycyclopropyl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-[5-methylsulfonyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone is sourced from PubChem (CID 71246318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).