(7S)-7-amino-7-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one

C₂₀H₂₀F₄N₄O₃ — CID 155924179

About (7S)-7-amino-7-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one

(7S)-7-amino-7-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one (PubChem CID 155924179) has the molecular formula C₂₀H₂₀F₄N₄O₃ and a molecular weight of 440.40 g/mol. Its IUPAC name is (7S)-7-amino-7-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one.

Molecular Properties

• Compound Name: (7S)-7-amino-7-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one
• PubChem CID: 155924179
• Molecular Formula: C₂₀H₂₀F₄N₄O₃
• Molecular Weight: 440.40 g/mol
• Exact Mass: 440.15
• IUPAC Name: (7S)-7-amino-7-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one
• SMILES: N[C@@H](CCCCCC(=O)c1ncco1)c1ncc(-c2cc(OC(F)(F)F)ccc2F)[nH]1
• InChI: InChI=1S/C20H20F4N4O3/c21-14-7-6-12(31-20(22,23)24)10-13(14)16-11-27-18(28-16)15(25)4-2-1-3-5-17(29)19-26-8-9-30-19/h6-11,15H,1-5,25H2,(H,27,28)/t15-/m0/s1
• InChIKey: BHOQSXJMIYXRMG-HNNXBMFYSA-N
• XLogP: 4.94
• TPSA: 107.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.40
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7S)-7-amino-7-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one?

The IUPAC name of (7S)-7-amino-7-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one (CID 155924179) is (7S)-7-amino-7-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one.

What is the SMILES notation for (7S)-7-amino-7-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one?

The canonical SMILES for (7S)-7-amino-7-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one is N[C@@H](CCCCCC(=O)c1ncco1)c1ncc(-c2cc(OC(F)(F)F)ccc2F)[nH]1.

What is the InChIKey of (7S)-7-amino-7-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one?

The InChIKey is BHOQSXJMIYXRMG-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H20F4N4O3/c21-14-7-6-12(31-20(22,23)24)10-13(14)16-11-27-18(28-16)15(25)4-2-1-3-5-17(29)19-26-8-9-30-19/h6-11,15H,1-5,25H2,(H,27,28)/t15-/m0/s1.

What are the key properties of (7S)-7-amino-7-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one?

(7S)-7-amino-7-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one has a molecular weight of 440.40 g/mol, XLogP of 4.94, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-amino-7-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one is sourced from PubChem (CID 155924179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155924179 — identifiers, structure, computed properties (public domain)

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