2,5-difluoro-N-[(2S)-1-[[4-(2-hydroxypropan-2-yloxy)-3,3-dimethylbutanoyl]amino]propan-2-yl]benzamide

C₁₉H₂₈F₂N₂O₄ — CID 154966978

About 2,5-difluoro-N-[(2S)-1-[[4-(2-hydroxypropan-2-yloxy)-3,3-dimethylbutanoyl]amino]propan-2-yl]benzamide

2,5-difluoro-N-[(2S)-1-[[4-(2-hydroxypropan-2-yloxy)-3,3-dimethylbutanoyl]amino]propan-2-yl]benzamide (PubChem CID 154966978) has the molecular formula C₁₉H₂₈F₂N₂O₄ and a molecular weight of 386.44 g/mol. Its IUPAC name is 2,5-difluoro-N-[(2S)-1-[[4-(2-hydroxypropan-2-yloxy)-3,3-dimethylbutanoyl]amino]propan-2-yl]benzamide.

Molecular Properties

• Compound Name: 2,5-difluoro-N-[(2S)-1-[[4-(2-hydroxypropan-2-yloxy)-3,3-dimethylbutanoyl]amino]propan-2-yl]benzamide
• PubChem CID: 154966978
• Molecular Formula: C₁₉H₂₈F₂N₂O₄
• Molecular Weight: 386.44 g/mol
• Exact Mass: 386.20
• IUPAC Name: 2,5-difluoro-N-[(2S)-1-[[4-(2-hydroxypropan-2-yloxy)-3,3-dimethylbutanoyl]amino]propan-2-yl]benzamide
• SMILES: C[C@@H](CNC(=O)CC(C)(C)COC(C)(C)O)NC(=O)c1cc(F)ccc1F
• InChI: InChI=1S/C19H28F2N2O4/c1-12(23-17(25)14-8-13(20)6-7-15(14)21)10-22-16(24)9-18(2,3)11-27-19(4,5)26/h6-8,12,26H,9-11H2,1-5H3,(H,22,24)(H,23,25)/t12-/m0/s1
• InChIKey: WBDRIQAHYGIUEB-LBPRGKRZSA-N
• XLogP: 2.36
• TPSA: 87.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.44
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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 2,5-difluoro-N-[(2S)-1-[[4-(2-hydroxypropan-2-yloxy)-3,3-dimethylbutanoyl]amino]propan-2-yl]benzamide?

The IUPAC name of 2,5-difluoro-N-[(2S)-1-[[4-(2-hydroxypropan-2-yloxy)-3,3-dimethylbutanoyl]amino]propan-2-yl]benzamide (CID 154966978) is 2,5-difluoro-N-[(2S)-1-[[4-(2-hydroxypropan-2-yloxy)-3,3-dimethylbutanoyl]amino]propan-2-yl]benzamide.

What is the SMILES notation for 2,5-difluoro-N-[(2S)-1-[[4-(2-hydroxypropan-2-yloxy)-3,3-dimethylbutanoyl]amino]propan-2-yl]benzamide?

The canonical SMILES for 2,5-difluoro-N-[(2S)-1-[[4-(2-hydroxypropan-2-yloxy)-3,3-dimethylbutanoyl]amino]propan-2-yl]benzamide is C[C@@H](CNC(=O)CC(C)(C)COC(C)(C)O)NC(=O)c1cc(F)ccc1F.

What is the InChIKey of 2,5-difluoro-N-[(2S)-1-[[4-(2-hydroxypropan-2-yloxy)-3,3-dimethylbutanoyl]amino]propan-2-yl]benzamide?

The InChIKey is WBDRIQAHYGIUEB-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H28F2N2O4/c1-12(23-17(25)14-8-13(20)6-7-15(14)21)10-22-16(24)9-18(2,3)11-27-19(4,5)26/h6-8,12,26H,9-11H2,1-5H3,(H,22,24)(H,23,25)/t12-/m0/s1.

What are the key properties of 2,5-difluoro-N-[(2S)-1-[[4-(2-hydroxypropan-2-yloxy)-3,3-dimethylbutanoyl]amino]propan-2-yl]benzamide?

2,5-difluoro-N-[(2S)-1-[[4-(2-hydroxypropan-2-yloxy)-3,3-dimethylbutanoyl]amino]propan-2-yl]benzamide has a molecular weight of 386.44 g/mol, XLogP of 2.36, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-difluoro-N-[(2S)-1-[[4-(2-hydroxypropan-2-yloxy)-3,3-dimethylbutanoyl]amino]propan-2-yl]benzamide is sourced from PubChem (CID 154966978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154966978 — identifiers, structure, computed properties (public domain)

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