2-[4-[4-[fluoro-bis(methylidene-λ3-iodanyl)methyl]phenyl]-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-N-[1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]acetamide

C24H23F4I2N5O4 — CID 162574865

About 2-[4-[4-[fluoro-bis(methylidene-λ3-iodanyl)methyl]phenyl]-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-N-[1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]acetamide

2-[4-[4-[fluoro-bis(methylidene-λ3-iodanyl)methyl]phenyl]-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-N-[1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]acetamide (PubChem CID 162574865) has the molecular formula C24H23F4I2N5O4 and a molecular weight of 775.28 g/mol. Its IUPAC name is 2-[4-[4-[fluoro-bis(methylidene-λ3-iodanyl)methyl]phenyl]-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-N-[1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[4-[fluoro-bis(methylidene-λ3-iodanyl)methyl]phenyl]-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-N-[1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]acetamide
• PubChem CID: 162574865
• Molecular Formula: C24H23F4I2N5O4
• Molecular Weight: 775.28 g/mol
• Exact Mass: 774.98
• IUPAC Name: 2-[4-[4-[fluoro-bis(methylidene-λ3-iodanyl)methyl]phenyl]-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-N-[1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]acetamide
• SMILES: C=IC(F)(I=C)c1ccc(-c2cc(=O)n(CC(=O)NC3(c4noc(=O)[nH]4)CC3)c(CCCC(F)(F)F)n2)cc1
• InChI: InChI=1S/C24H23F4I2N5O4/c1-29-24(28,30-2)15-7-5-14(6-8-15)16-12-19(37)35(17(31-16)4-3-9-23(25,26)27)13-18(36)33-22(10-11-22)20-32-21(38)39-34-20/h5-8,12H,1-4,9-11,13H2,(H,33,36)(H,32,34,38)
• InChIKey: QSISLMXCEKFSKM-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 122.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	775.28
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[fluoro-bis(methylidene-λ3-iodanyl)methyl]phenyl]-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-N-[1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]acetamide?

The IUPAC name of 2-[4-[4-[fluoro-bis(methylidene-λ3-iodanyl)methyl]phenyl]-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-N-[1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]acetamide (CID 162574865) is 2-[4-[4-[fluoro-bis(methylidene-λ3-iodanyl)methyl]phenyl]-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-N-[1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]acetamide.

What is the SMILES notation for 2-[4-[4-[fluoro-bis(methylidene-λ3-iodanyl)methyl]phenyl]-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-N-[1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]acetamide?

The canonical SMILES for 2-[4-[4-[fluoro-bis(methylidene-λ3-iodanyl)methyl]phenyl]-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-N-[1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]acetamide is C=IC(F)(I=C)c1ccc(-c2cc(=O)n(CC(=O)NC3(c4noc(=O)[nH]4)CC3)c(CCCC(F)(F)F)n2)cc1.

What is the InChIKey of 2-[4-[4-[fluoro-bis(methylidene-λ3-iodanyl)methyl]phenyl]-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-N-[1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]acetamide?

The InChIKey is QSISLMXCEKFSKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F4I2N5O4/c1-29-24(28,30-2)15-7-5-14(6-8-15)16-12-19(37)35(17(31-16)4-3-9-23(25,26)27)13-18(36)33-22(10-11-22)20-32-21(38)39-34-20/h5-8,12H,1-4,9-11,13H2,(H,33,36)(H,32,34,38).

What are the key properties of 2-[4-[4-[fluoro-bis(methylidene-λ3-iodanyl)methyl]phenyl]-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-N-[1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]acetamide?

2-[4-[4-[fluoro-bis(methylidene-λ3-iodanyl)methyl]phenyl]-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-N-[1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]acetamide has a molecular weight of 775.28 g/mol, XLogP of 4.16, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[fluoro-bis(methylidene-λ3-iodanyl)methyl]phenyl]-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-N-[1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]acetamide is sourced from PubChem (CID 162574865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).