(2S)-3-(4-chlorophenyl)-N-(2-fluoro-4-iodophenyl)-2-[4-hydroxy-5-(4-methoxyphenyl)-2-oxo-1H-imidazol-3-yl]propanamide

C25H20ClFIN3O4 — CID 91410628

About (2S)-3-(4-chlorophenyl)-N-(2-fluoro-4-iodophenyl)-2-[4-hydroxy-5-(4-methoxyphenyl)-2-oxo-1H-imidazol-3-yl]propanamide

(2S)-3-(4-chlorophenyl)-N-(2-fluoro-4-iodophenyl)-2-[4-hydroxy-5-(4-methoxyphenyl)-2-oxo-1H-imidazol-3-yl]propanamide (PubChem CID 91410628) has the molecular formula C25H20ClFIN3O4 and a molecular weight of 607.81 g/mol. Its IUPAC name is (2S)-3-(4-chlorophenyl)-N-(2-fluoro-4-iodophenyl)-2-[4-hydroxy-5-(4-methoxyphenyl)-2-oxo-1H-imidazol-3-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-3-(4-chlorophenyl)-N-(2-fluoro-4-iodophenyl)-2-[4-hydroxy-5-(4-methoxyphenyl)-2-oxo-1H-imidazol-3-yl]propanamide
• PubChem CID: 91410628
• Molecular Formula: C25H20ClFIN3O4
• Molecular Weight: 607.81 g/mol
• Exact Mass: 607.02
• IUPAC Name: (2S)-3-(4-chlorophenyl)-N-(2-fluoro-4-iodophenyl)-2-[4-hydroxy-5-(4-methoxyphenyl)-2-oxo-1H-imidazol-3-yl]propanamide
• SMILES: COc1ccc(-c2[nH]c(=O)n([C@@H](Cc3ccc(Cl)cc3)C(=O)Nc3ccc(I)cc3F)c2O)cc1
• InChI: InChI=1S/C25H20ClFIN3O4/c1-35-18-9-4-15(5-10-18)22-24(33)31(25(34)30-22)21(12-14-2-6-16(26)7-3-14)23(32)29-20-11-8-17(28)13-19(20)27/h2-11,13,21,33H,12H2,1H3,(H,29,32)(H,30,34)/t21-/m0/s1
• InChIKey: ZDKLOZBMXKEFOH-NRFANRHFSA-N
• XLogP: 5.38
• TPSA: 96.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.81
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-chlorophenyl)-N-(2-fluoro-4-iodophenyl)-2-[4-hydroxy-5-(4-methoxyphenyl)-2-oxo-1H-imidazol-3-yl]propanamide?

The IUPAC name of (2S)-3-(4-chlorophenyl)-N-(2-fluoro-4-iodophenyl)-2-[4-hydroxy-5-(4-methoxyphenyl)-2-oxo-1H-imidazol-3-yl]propanamide (CID 91410628) is (2S)-3-(4-chlorophenyl)-N-(2-fluoro-4-iodophenyl)-2-[4-hydroxy-5-(4-methoxyphenyl)-2-oxo-1H-imidazol-3-yl]propanamide.

What is the SMILES notation for (2S)-3-(4-chlorophenyl)-N-(2-fluoro-4-iodophenyl)-2-[4-hydroxy-5-(4-methoxyphenyl)-2-oxo-1H-imidazol-3-yl]propanamide?

The canonical SMILES for (2S)-3-(4-chlorophenyl)-N-(2-fluoro-4-iodophenyl)-2-[4-hydroxy-5-(4-methoxyphenyl)-2-oxo-1H-imidazol-3-yl]propanamide is COc1ccc(-c2[nH]c(=O)n([C@@H](Cc3ccc(Cl)cc3)C(=O)Nc3ccc(I)cc3F)c2O)cc1.

What is the InChIKey of (2S)-3-(4-chlorophenyl)-N-(2-fluoro-4-iodophenyl)-2-[4-hydroxy-5-(4-methoxyphenyl)-2-oxo-1H-imidazol-3-yl]propanamide?

The InChIKey is ZDKLOZBMXKEFOH-NRFANRHFSA-N. The full InChI is InChI=1S/C25H20ClFIN3O4/c1-35-18-9-4-15(5-10-18)22-24(33)31(25(34)30-22)21(12-14-2-6-16(26)7-3-14)23(32)29-20-11-8-17(28)13-19(20)27/h2-11,13,21,33H,12H2,1H3,(H,29,32)(H,30,34)/t21-/m0/s1.

What are the key properties of (2S)-3-(4-chlorophenyl)-N-(2-fluoro-4-iodophenyl)-2-[4-hydroxy-5-(4-methoxyphenyl)-2-oxo-1H-imidazol-3-yl]propanamide?

(2S)-3-(4-chlorophenyl)-N-(2-fluoro-4-iodophenyl)-2-[4-hydroxy-5-(4-methoxyphenyl)-2-oxo-1H-imidazol-3-yl]propanamide has a molecular weight of 607.81 g/mol, XLogP of 5.38, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(4-chlorophenyl)-N-(2-fluoro-4-iodophenyl)-2-[4-hydroxy-5-(4-methoxyphenyl)-2-oxo-1H-imidazol-3-yl]propanamide is sourced from PubChem (CID 91410628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).