4-chloro-N-[(2S)-1-[4-(5-iodo-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]benzamide

C22H24ClIN4O2 — CID 53469896

About 4-chloro-N-[(2S)-1-[4-(5-iodo-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]benzamide

4-chloro-N-[(2S)-1-[4-(5-iodo-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]benzamide (PubChem CID 53469896) has the molecular formula C22H24ClIN4O2 and a molecular weight of 538.82 g/mol. Its IUPAC name is 4-chloro-N-[(2S)-1-[4-(5-iodo-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[(2S)-1-[4-(5-iodo-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]benzamide
• PubChem CID: 53469896
• Molecular Formula: C22H24ClIN4O2
• Molecular Weight: 538.82 g/mol
• Exact Mass: 538.06
• IUPAC Name: 4-chloro-N-[(2S)-1-[4-(5-iodo-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]benzamide
• SMILES: C[C@@H](CN1CCC(n2c(=O)[nH]c3cc(I)ccc32)CC1)NC(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C22H24ClIN4O2/c1-14(25-21(29)15-2-4-16(23)5-3-15)13-27-10-8-18(9-11-27)28-20-7-6-17(24)12-19(20)26-22(28)30/h2-7,12,14,18H,8-11,13H2,1H3,(H,25,29)(H,26,30)/t14-/m0/s1
• InChIKey: AZOFXMFKBLKJKB-AWEZNQCLSA-N
• XLogP: 4.04
• TPSA: 70.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.82
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2S)-1-[4-(5-iodo-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]benzamide?

The IUPAC name of 4-chloro-N-[(2S)-1-[4-(5-iodo-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]benzamide (CID 53469896) is 4-chloro-N-[(2S)-1-[4-(5-iodo-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]benzamide.

What is the SMILES notation for 4-chloro-N-[(2S)-1-[4-(5-iodo-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]benzamide?

The canonical SMILES for 4-chloro-N-[(2S)-1-[4-(5-iodo-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]benzamide is C[C@@H](CN1CCC(n2c(=O)[nH]c3cc(I)ccc32)CC1)NC(=O)c1ccc(Cl)cc1.

What is the InChIKey of 4-chloro-N-[(2S)-1-[4-(5-iodo-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]benzamide?

The InChIKey is AZOFXMFKBLKJKB-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H24ClIN4O2/c1-14(25-21(29)15-2-4-16(23)5-3-15)13-27-10-8-18(9-11-27)28-20-7-6-17(24)12-19(20)26-22(28)30/h2-7,12,14,18H,8-11,13H2,1H3,(H,25,29)(H,26,30)/t14-/m0/s1.

What are the key properties of 4-chloro-N-[(2S)-1-[4-(5-iodo-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]benzamide?

4-chloro-N-[(2S)-1-[4-(5-iodo-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]benzamide has a molecular weight of 538.82 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[(2S)-1-[4-(5-iodo-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]benzamide is sourced from PubChem (CID 53469896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).