N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-iodo-4-methyl-2,3-dihydrochromen-4-yl)amino]butan-2-yl]acetamide

C22H25F2IN2O3 — CID 68537550

About N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-iodo-4-methyl-2,3-dihydrochromen-4-yl)amino]butan-2-yl]acetamide

N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-iodo-4-methyl-2,3-dihydrochromen-4-yl)amino]butan-2-yl]acetamide (PubChem CID 68537550) has the molecular formula C22H25F2IN2O3 and a molecular weight of 530.35 g/mol. Its IUPAC name is N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-iodo-4-methyl-2,3-dihydrochromen-4-yl)amino]butan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-iodo-4-methyl-2,3-dihydrochromen-4-yl)amino]butan-2-yl]acetamide
• PubChem CID: 68537550
• Molecular Formula: C22H25F2IN2O3
• Molecular Weight: 530.35 g/mol
• Exact Mass: 530.09
• IUPAC Name: N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-iodo-4-methyl-2,3-dihydrochromen-4-yl)amino]butan-2-yl]acetamide
• SMILES: CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)CNC1(C)CCOc2ccc(I)cc21
• InChI: InChI=1S/C22H25F2IN2O3/c1-13(28)27-19(9-14-7-15(23)10-16(24)8-14)20(29)12-26-22(2)5-6-30-21-4-3-17(25)11-18(21)22/h3-4,7-8,10-11,19-20,26,29H,5-6,9,12H2,1-2H3,(H,27,28)/t19-,20-,22?/m0/s1
• InChIKey: UYMCCZGWGWXLHH-ZDOMSUIMSA-N
• XLogP: 3.27
• TPSA: 70.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.35
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-iodo-4-methyl-2,3-dihydrochromen-4-yl)amino]butan-2-yl]acetamide?

The IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-iodo-4-methyl-2,3-dihydrochromen-4-yl)amino]butan-2-yl]acetamide (CID 68537550) is N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-iodo-4-methyl-2,3-dihydrochromen-4-yl)amino]butan-2-yl]acetamide.

What is the SMILES notation for N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-iodo-4-methyl-2,3-dihydrochromen-4-yl)amino]butan-2-yl]acetamide?

The canonical SMILES for N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-iodo-4-methyl-2,3-dihydrochromen-4-yl)amino]butan-2-yl]acetamide is CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)CNC1(C)CCOc2ccc(I)cc21.

What is the InChIKey of N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-iodo-4-methyl-2,3-dihydrochromen-4-yl)amino]butan-2-yl]acetamide?

The InChIKey is UYMCCZGWGWXLHH-ZDOMSUIMSA-N. The full InChI is InChI=1S/C22H25F2IN2O3/c1-13(28)27-19(9-14-7-15(23)10-16(24)8-14)20(29)12-26-22(2)5-6-30-21-4-3-17(25)11-18(21)22/h3-4,7-8,10-11,19-20,26,29H,5-6,9,12H2,1-2H3,(H,27,28)/t19-,20-,22?/m0/s1.

What are the key properties of N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-iodo-4-methyl-2,3-dihydrochromen-4-yl)amino]butan-2-yl]acetamide?

N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-iodo-4-methyl-2,3-dihydrochromen-4-yl)amino]butan-2-yl]acetamide has a molecular weight of 530.35 g/mol, XLogP of 3.27, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-iodo-4-methyl-2,3-dihydrochromen-4-yl)amino]butan-2-yl]acetamide is sourced from PubChem (CID 68537550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).