N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propyl]carbamoyl iodide

C27H31F2IN4O3 — CID 135140683

About N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propyl]carbamoyl iodide

N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propyl]carbamoyl iodide (PubChem CID 135140683) has the molecular formula C27H31F2IN4O3 and a molecular weight of 624.47 g/mol. Its IUPAC name is N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propyl]carbamoyl iodide.

Molecular Properties

• Compound Name: N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propyl]carbamoyl iodide
• PubChem CID: 135140683
• Molecular Formula: C27H31F2IN4O3
• Molecular Weight: 624.47 g/mol
• Exact Mass: 624.14
• IUPAC Name: N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propyl]carbamoyl iodide
• SMILES: CC(C)(C)[C@H](c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCCNC(=O)I)C(=O)CO
• InChI: InChI=1S/C27H31F2IN4O3/c1-27(2,3)24(34(23(36)17-35)13-7-12-31-26(30)37)25-32-22(20-14-19(28)10-11-21(20)29)16-33(25)15-18-8-5-4-6-9-18/h4-6,8-11,14,16,24,35H,7,12-13,15,17H2,1-3H3,(H,31,37)/t24-/m0/s1
• InChIKey: YJPOVXYJHFDVQK-DEOSSOPVSA-N
• XLogP: 5.32
• TPSA: 87.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.47
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propyl]carbamoyl iodide?

The IUPAC name of N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propyl]carbamoyl iodide (CID 135140683) is N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propyl]carbamoyl iodide.

What is the SMILES notation for N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propyl]carbamoyl iodide?

The canonical SMILES for N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propyl]carbamoyl iodide is CC(C)(C)[C@H](c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCCNC(=O)I)C(=O)CO.

What is the InChIKey of N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propyl]carbamoyl iodide?

The InChIKey is YJPOVXYJHFDVQK-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H31F2IN4O3/c1-27(2,3)24(34(23(36)17-35)13-7-12-31-26(30)37)25-32-22(20-14-19(28)10-11-21(20)29)16-33(25)15-18-8-5-4-6-9-18/h4-6,8-11,14,16,24,35H,7,12-13,15,17H2,1-3H3,(H,31,37)/t24-/m0/s1.

What are the key properties of N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propyl]carbamoyl iodide?

N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propyl]carbamoyl iodide has a molecular weight of 624.47 g/mol, XLogP of 5.32, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propyl]carbamoyl iodide is sourced from PubChem (CID 135140683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).