2-[4-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-3,3-difluoropiperidin-1-yl]phenyl]ethynyl thiohypoiodite

C27H22F5IN2O3S — CID 164566746

About 2-[4-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-3,3-difluoropiperidin-1-yl]phenyl]ethynyl thiohypoiodite

2-[4-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-3,3-difluoropiperidin-1-yl]phenyl]ethynyl thiohypoiodite (PubChem CID 164566746) has the molecular formula C27H22F5IN2O3S and a molecular weight of 676.45 g/mol. Its IUPAC name is 2-[4-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-3,3-difluoropiperidin-1-yl]phenyl]ethynyl thiohypoiodite.

Molecular Properties

• Compound Name: 2-[4-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-3,3-difluoropiperidin-1-yl]phenyl]ethynyl thiohypoiodite
• PubChem CID: 164566746
• Molecular Formula: C27H22F5IN2O3S
• Molecular Weight: 676.45 g/mol
• Exact Mass: 676.03
• IUPAC Name: 2-[4-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-3,3-difluoropiperidin-1-yl]phenyl]ethynyl thiohypoiodite
• SMILES: FC(F)(F)Oc1ccccc1-c1noc(C2CC2)c1COC1CCN(c2ccc(C#CSI)cc2)CC1(F)F
• InChI: InChI=1S/C27H22F5IN2O3S/c28-26(29)16-35(19-9-5-17(6-10-19)12-14-39-33)13-11-23(26)36-15-21-24(34-38-25(21)18-7-8-18)20-3-1-2-4-22(20)37-27(30,31)32/h1-6,9-10,18,23H,7-8,11,13,15-16H2
• InChIKey: JSMCHHRGDCHOLR-UHFFFAOYSA-N
• XLogP: 7.94
• TPSA: 47.73 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.45
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-3,3-difluoropiperidin-1-yl]phenyl]ethynyl thiohypoiodite?

The IUPAC name of 2-[4-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-3,3-difluoropiperidin-1-yl]phenyl]ethynyl thiohypoiodite (CID 164566746) is 2-[4-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-3,3-difluoropiperidin-1-yl]phenyl]ethynyl thiohypoiodite.

What is the SMILES notation for 2-[4-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-3,3-difluoropiperidin-1-yl]phenyl]ethynyl thiohypoiodite?

The canonical SMILES for 2-[4-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-3,3-difluoropiperidin-1-yl]phenyl]ethynyl thiohypoiodite is FC(F)(F)Oc1ccccc1-c1noc(C2CC2)c1COC1CCN(c2ccc(C#CSI)cc2)CC1(F)F.

What is the InChIKey of 2-[4-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-3,3-difluoropiperidin-1-yl]phenyl]ethynyl thiohypoiodite?

The InChIKey is JSMCHHRGDCHOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F5IN2O3S/c28-26(29)16-35(19-9-5-17(6-10-19)12-14-39-33)13-11-23(26)36-15-21-24(34-38-25(21)18-7-8-18)20-3-1-2-4-22(20)37-27(30,31)32/h1-6,9-10,18,23H,7-8,11,13,15-16H2.

What are the key properties of 2-[4-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-3,3-difluoropiperidin-1-yl]phenyl]ethynyl thiohypoiodite?

2-[4-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-3,3-difluoropiperidin-1-yl]phenyl]ethynyl thiohypoiodite has a molecular weight of 676.45 g/mol, XLogP of 7.94, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-3,3-difluoropiperidin-1-yl]phenyl]ethynyl thiohypoiodite is sourced from PubChem (CID 164566746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).