1-[[(2R)-3-amino-2-fluoropropyl]-[(1R)-1-[1-benzyl-4-(4-methylphenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-methoxyethanol

C28H39FN4O2 — CID 163658450

About 1-[[(2R)-3-amino-2-fluoropropyl]-[(1R)-1-[1-benzyl-4-(4-methylphenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-methoxyethanol

1-[[(2R)-3-amino-2-fluoropropyl]-[(1R)-1-[1-benzyl-4-(4-methylphenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-methoxyethanol (PubChem CID 163658450) has the molecular formula C28H39FN4O2 and a molecular weight of 482.64 g/mol. Its IUPAC name is 1-[[(2R)-3-amino-2-fluoropropyl]-[(1R)-1-[1-benzyl-4-(4-methylphenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-methoxyethanol.

Molecular Properties

• Compound Name: 1-[[(2R)-3-amino-2-fluoropropyl]-[(1R)-1-[1-benzyl-4-(4-methylphenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-methoxyethanol
• PubChem CID: 163658450
• Molecular Formula: C28H39FN4O2
• Molecular Weight: 482.64 g/mol
• Exact Mass: 482.31
• IUPAC Name: 1-[[(2R)-3-amino-2-fluoropropyl]-[(1R)-1-[1-benzyl-4-(4-methylphenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-methoxyethanol
• SMILES: COCC(O)N(C[C@H](F)CN)[C@@H](c1nc(-c2ccc(C)cc2)cn1Cc1ccccc1)C(C)(C)C
• InChI: InChI=1S/C28H39FN4O2/c1-20-11-13-22(14-12-20)24-18-32(16-21-9-7-6-8-10-21)27(31-24)26(28(2,3)4)33(17-23(29)15-30)25(34)19-35-5/h6-14,18,23,25-26,34H,15-17,19,30H2,1-5H3/t23-,25?,26+/m1/s1
• InChIKey: ISGSWUJAKBECEL-XWYQMZBESA-N
• XLogP: 4.56
• TPSA: 76.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.64
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-3-amino-2-fluoropropyl]-[(1R)-1-[1-benzyl-4-(4-methylphenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-methoxyethanol?

The IUPAC name of 1-[[(2R)-3-amino-2-fluoropropyl]-[(1R)-1-[1-benzyl-4-(4-methylphenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-methoxyethanol (CID 163658450) is 1-[[(2R)-3-amino-2-fluoropropyl]-[(1R)-1-[1-benzyl-4-(4-methylphenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-methoxyethanol.

What is the SMILES notation for 1-[[(2R)-3-amino-2-fluoropropyl]-[(1R)-1-[1-benzyl-4-(4-methylphenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-methoxyethanol?

The canonical SMILES for 1-[[(2R)-3-amino-2-fluoropropyl]-[(1R)-1-[1-benzyl-4-(4-methylphenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-methoxyethanol is COCC(O)N(C[C@H](F)CN)[C@@H](c1nc(-c2ccc(C)cc2)cn1Cc1ccccc1)C(C)(C)C.

What is the InChIKey of 1-[[(2R)-3-amino-2-fluoropropyl]-[(1R)-1-[1-benzyl-4-(4-methylphenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-methoxyethanol?

The InChIKey is ISGSWUJAKBECEL-XWYQMZBESA-N. The full InChI is InChI=1S/C28H39FN4O2/c1-20-11-13-22(14-12-20)24-18-32(16-21-9-7-6-8-10-21)27(31-24)26(28(2,3)4)33(17-23(29)15-30)25(34)19-35-5/h6-14,18,23,25-26,34H,15-17,19,30H2,1-5H3/t23-,25?,26+/m1/s1.

What are the key properties of 1-[[(2R)-3-amino-2-fluoropropyl]-[(1R)-1-[1-benzyl-4-(4-methylphenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-methoxyethanol?

1-[[(2R)-3-amino-2-fluoropropyl]-[(1R)-1-[1-benzyl-4-(4-methylphenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-methoxyethanol has a molecular weight of 482.64 g/mol, XLogP of 4.56, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2R)-3-amino-2-fluoropropyl]-[(1R)-1-[1-benzyl-4-(4-methylphenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-methoxyethanol is sourced from PubChem (CID 163658450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).