[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-hydroxy-3-[(1R,2S)-2-hydroxycyclohexyl]azetidin-1-yl]methanone;[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-hydroxy-3-[(1S,2R)-2-hydroxycyclohexyl]azetidin-1-yl]methanone

C46H46F6I2N2O6 — CID 159680846

About [3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-hydroxy-3-[(1R,2S)-2-hydroxycyclohexyl]azetidin-1-yl]methanone;[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-hydroxy-3-[(1S,2R)-2-hydroxycyclohexyl]azetidin-1-yl]methanone

[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-hydroxy-3-[(1R,2S)-2-hydroxycyclohexyl]azetidin-1-yl]methanone;[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-hydroxy-3-[(1S,2R)-2-hydroxycyclohexyl]azetidin-1-yl]methanone (PubChem CID 159680846) has the molecular formula C46H46F6I2N2O6 and a molecular weight of 1090.68 g/mol. Its IUPAC name is [3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-hydroxy-3-[(1R,2S)-2-hydroxycyclohexyl]azetidin-1-yl]methanone;[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-hydroxy-3-[(1S,2R)-2-hydroxycyclohexyl]azetidin-1-yl]methanone.

Molecular Properties

• Compound Name: [3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-hydroxy-3-[(1R,2S)-2-hydroxycyclohexyl]azetidin-1-yl]methanone;[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-hydroxy-3-[(1S,2R)-2-hydroxycyclohexyl]azetidin-1-yl]methanone
• PubChem CID: 159680846
• Molecular Formula: C46H46F6I2N2O6
• Molecular Weight: 1090.68 g/mol
• Exact Mass: 1090.13
• IUPAC Name: [3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-hydroxy-3-[(1R,2S)-2-hydroxycyclohexyl]azetidin-1-yl]methanone;[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-hydroxy-3-[(1S,2R)-2-hydroxycyclohexyl]azetidin-1-yl]methanone
• SMILES: O=C(c1ccc(F)c(F)c1Cc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCC[C@@H]2O)C1.O=C(c1ccc(F)c(F)c1Cc1ccc(I)cc1F)N1CC(O)([C@H]2CCCC[C@H]2O)C1
• InChI: InChI=1S/2C23H23F3INO3/c2*24-18-8-7-15(16(21(18)26)9-13-5-6-14(27)10-19(13)25)22(30)28-11-23(31,12-28)17-3-1-2-4-20(17)29/h2*5-8,10,17,20,29,31H,1-4,9,11-12H2/t2*17-,20+/m10/s1
• InChIKey: MVEOWKYKIGAORM-VFIDFJEJSA-N
• XLogP: 8.07
• TPSA: 121.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1090.68
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-hydroxy-3-[(1R,2S)-2-hydroxycyclohexyl]azetidin-1-yl]methanone;[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-hydroxy-3-[(1S,2R)-2-hydroxycyclohexyl]azetidin-1-yl]methanone?

The IUPAC name of [3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-hydroxy-3-[(1R,2S)-2-hydroxycyclohexyl]azetidin-1-yl]methanone;[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-hydroxy-3-[(1S,2R)-2-hydroxycyclohexyl]azetidin-1-yl]methanone (CID 159680846) is [3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-hydroxy-3-[(1R,2S)-2-hydroxycyclohexyl]azetidin-1-yl]methanone;[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-hydroxy-3-[(1S,2R)-2-hydroxycyclohexyl]azetidin-1-yl]methanone.

What is the SMILES notation for [3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-hydroxy-3-[(1R,2S)-2-hydroxycyclohexyl]azetidin-1-yl]methanone;[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-hydroxy-3-[(1S,2R)-2-hydroxycyclohexyl]azetidin-1-yl]methanone?

The canonical SMILES for [3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-hydroxy-3-[(1R,2S)-2-hydroxycyclohexyl]azetidin-1-yl]methanone;[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-hydroxy-3-[(1S,2R)-2-hydroxycyclohexyl]azetidin-1-yl]methanone is O=C(c1ccc(F)c(F)c1Cc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCC[C@@H]2O)C1.O=C(c1ccc(F)c(F)c1Cc1ccc(I)cc1F)N1CC(O)([C@H]2CCCC[C@H]2O)C1.

What is the InChIKey of [3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-hydroxy-3-[(1R,2S)-2-hydroxycyclohexyl]azetidin-1-yl]methanone;[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-hydroxy-3-[(1S,2R)-2-hydroxycyclohexyl]azetidin-1-yl]methanone?

The InChIKey is MVEOWKYKIGAORM-VFIDFJEJSA-N. The full InChI is InChI=1S/2C23H23F3INO3/c2*24-18-8-7-15(16(21(18)26)9-13-5-6-14(27)10-19(13)25)22(30)28-11-23(31,12-28)17-3-1-2-4-20(17)29/h2*5-8,10,17,20,29,31H,1-4,9,11-12H2/t2*17-,20+/m10/s1.

What are the key properties of [3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-hydroxy-3-[(1R,2S)-2-hydroxycyclohexyl]azetidin-1-yl]methanone;[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-hydroxy-3-[(1S,2R)-2-hydroxycyclohexyl]azetidin-1-yl]methanone?

[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-hydroxy-3-[(1R,2S)-2-hydroxycyclohexyl]azetidin-1-yl]methanone;[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-hydroxy-3-[(1S,2R)-2-hydroxycyclohexyl]azetidin-1-yl]methanone has a molecular weight of 1090.68 g/mol, XLogP of 8.07, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-hydroxy-3-[(1R,2S)-2-hydroxycyclohexyl]azetidin-1-yl]methanone;[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-hydroxy-3-[(1S,2R)-2-hydroxycyclohexyl]azetidin-1-yl]methanone is sourced from PubChem (CID 159680846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).