(3S)-N-(2-fluoro-4-iodophenyl)-2-[(4R)-4-[4-(2-methoxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide

C28H27FIN3O5 — CID 71080794

About (3S)-N-(2-fluoro-4-iodophenyl)-2-[(4R)-4-[4-(2-methoxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide

(3S)-N-(2-fluoro-4-iodophenyl)-2-[(4R)-4-[4-(2-methoxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide (PubChem CID 71080794) has the molecular formula C28H27FIN3O5 and a molecular weight of 631.44 g/mol. Its IUPAC name is (3S)-N-(2-fluoro-4-iodophenyl)-2-[(4R)-4-[4-(2-methoxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide.

Molecular Properties

• Compound Name: (3S)-N-(2-fluoro-4-iodophenyl)-2-[(4R)-4-[4-(2-methoxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide
• PubChem CID: 71080794
• Molecular Formula: C28H27FIN3O5
• Molecular Weight: 631.44 g/mol
• Exact Mass: 631.10
• IUPAC Name: (3S)-N-(2-fluoro-4-iodophenyl)-2-[(4R)-4-[4-(2-methoxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide
• SMILES: COCCOc1ccc([C@H]2NC(=O)N(C(C(=O)Nc3ccc(I)cc3F)[C@@H](C)c3ccccc3)C2=O)cc1
• InChI: InChI=1S/C28H27FIN3O5/c1-17(18-6-4-3-5-7-18)25(26(34)31-23-13-10-20(30)16-22(23)29)33-27(35)24(32-28(33)36)19-8-11-21(12-9-19)38-15-14-37-2/h3-13,16-17,24-25H,14-15H2,1-2H3,(H,31,34)(H,32,36)/t17-,24+,25?/m0/s1
• InChIKey: KCLJKVZPVHIWMS-JFZGJZRKSA-N
• XLogP: 4.86
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.44
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2-fluoro-4-iodophenyl)-2-[(4R)-4-[4-(2-methoxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide?

The IUPAC name of (3S)-N-(2-fluoro-4-iodophenyl)-2-[(4R)-4-[4-(2-methoxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide (CID 71080794) is (3S)-N-(2-fluoro-4-iodophenyl)-2-[(4R)-4-[4-(2-methoxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide.

What is the SMILES notation for (3S)-N-(2-fluoro-4-iodophenyl)-2-[(4R)-4-[4-(2-methoxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide?

The canonical SMILES for (3S)-N-(2-fluoro-4-iodophenyl)-2-[(4R)-4-[4-(2-methoxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide is COCCOc1ccc([C@H]2NC(=O)N(C(C(=O)Nc3ccc(I)cc3F)[C@@H](C)c3ccccc3)C2=O)cc1.

What is the InChIKey of (3S)-N-(2-fluoro-4-iodophenyl)-2-[(4R)-4-[4-(2-methoxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide?

The InChIKey is KCLJKVZPVHIWMS-JFZGJZRKSA-N. The full InChI is InChI=1S/C28H27FIN3O5/c1-17(18-6-4-3-5-7-18)25(26(34)31-23-13-10-20(30)16-22(23)29)33-27(35)24(32-28(33)36)19-8-11-21(12-9-19)38-15-14-37-2/h3-13,16-17,24-25H,14-15H2,1-2H3,(H,31,34)(H,32,36)/t17-,24+,25?/m0/s1.

What are the key properties of (3S)-N-(2-fluoro-4-iodophenyl)-2-[(4R)-4-[4-(2-methoxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide?

(3S)-N-(2-fluoro-4-iodophenyl)-2-[(4R)-4-[4-(2-methoxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide has a molecular weight of 631.44 g/mol, XLogP of 4.86, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-(2-fluoro-4-iodophenyl)-2-[(4R)-4-[4-(2-methoxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide is sourced from PubChem (CID 71080794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).