N-[5-bromo-2-[(2S)-3-[4-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-2-hydroxypropoxy]-4-hydroxyphenyl]acetamide

C23H26BrFN4O5 — CID 69195810

About N-[5-bromo-2-[(2S)-3-[4-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-2-hydroxypropoxy]-4-hydroxyphenyl]acetamide

N-[5-bromo-2-[(2S)-3-[4-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-2-hydroxypropoxy]-4-hydroxyphenyl]acetamide (PubChem CID 69195810) has the molecular formula C23H26BrFN4O5 and a molecular weight of 537.39 g/mol. Its IUPAC name is N-[5-bromo-2-[(2S)-3-[4-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-2-hydroxypropoxy]-4-hydroxyphenyl]acetamide.

Molecular Properties

• Compound Name: N-[5-bromo-2-[(2S)-3-[4-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-2-hydroxypropoxy]-4-hydroxyphenyl]acetamide
• PubChem CID: 69195810
• Molecular Formula: C23H26BrFN4O5
• Molecular Weight: 537.39 g/mol
• Exact Mass: 536.11
• IUPAC Name: N-[5-bromo-2-[(2S)-3-[4-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-2-hydroxypropoxy]-4-hydroxyphenyl]acetamide
• SMILES: CC(=O)Nc1cc(Br)c(O)cc1OC[C@@H](O)CN1CCC(n2c(=O)[nH]c3cc(F)ccc32)CC1
• InChI: InChI=1S/C23H26BrFN4O5/c1-13(30)26-19-9-17(24)21(32)10-22(19)34-12-16(31)11-28-6-4-15(5-7-28)29-20-3-2-14(25)8-18(20)27-23(29)33/h2-3,8-10,15-16,31-32H,4-7,11-12H2,1H3,(H,26,30)(H,27,33)/t16-/m0/s1
• InChIKey: VVAQCZBQBCSXKJ-INIZCTEOSA-N
• XLogP: 2.97
• TPSA: 119.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.39
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-2-[(2S)-3-[4-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-2-hydroxypropoxy]-4-hydroxyphenyl]acetamide?

The IUPAC name of N-[5-bromo-2-[(2S)-3-[4-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-2-hydroxypropoxy]-4-hydroxyphenyl]acetamide (CID 69195810) is N-[5-bromo-2-[(2S)-3-[4-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-2-hydroxypropoxy]-4-hydroxyphenyl]acetamide.

What is the SMILES notation for N-[5-bromo-2-[(2S)-3-[4-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-2-hydroxypropoxy]-4-hydroxyphenyl]acetamide?

The canonical SMILES for N-[5-bromo-2-[(2S)-3-[4-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-2-hydroxypropoxy]-4-hydroxyphenyl]acetamide is CC(=O)Nc1cc(Br)c(O)cc1OC[C@@H](O)CN1CCC(n2c(=O)[nH]c3cc(F)ccc32)CC1.

What is the InChIKey of N-[5-bromo-2-[(2S)-3-[4-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-2-hydroxypropoxy]-4-hydroxyphenyl]acetamide?

The InChIKey is VVAQCZBQBCSXKJ-INIZCTEOSA-N. The full InChI is InChI=1S/C23H26BrFN4O5/c1-13(30)26-19-9-17(24)21(32)10-22(19)34-12-16(31)11-28-6-4-15(5-7-28)29-20-3-2-14(25)8-18(20)27-23(29)33/h2-3,8-10,15-16,31-32H,4-7,11-12H2,1H3,(H,26,30)(H,27,33)/t16-/m0/s1.

What are the key properties of N-[5-bromo-2-[(2S)-3-[4-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-2-hydroxypropoxy]-4-hydroxyphenyl]acetamide?

N-[5-bromo-2-[(2S)-3-[4-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-2-hydroxypropoxy]-4-hydroxyphenyl]acetamide has a molecular weight of 537.39 g/mol, XLogP of 2.97, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-bromo-2-[(2S)-3-[4-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-2-hydroxypropoxy]-4-hydroxyphenyl]acetamide is sourced from PubChem (CID 69195810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).