2-[1-[6-[2-[3-[3-(3-fluorophenyl)morpholin-4-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperidin-4-yl]ethanol

C28H33FN6O2 — CID 137159474

About 2-[1-[6-[2-[3-[3-(3-fluorophenyl)morpholin-4-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperidin-4-yl]ethanol

2-[1-[6-[2-[3-[3-(3-fluorophenyl)morpholin-4-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperidin-4-yl]ethanol (PubChem CID 137159474) has the molecular formula C28H33FN6O2 and a molecular weight of 504.61 g/mol. Its IUPAC name is 2-[1-[6-[2-[3-[3-(3-fluorophenyl)morpholin-4-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperidin-4-yl]ethanol.

Molecular Properties

• Compound Name: 2-[1-[6-[2-[3-[3-(3-fluorophenyl)morpholin-4-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperidin-4-yl]ethanol
• PubChem CID: 137159474
• Molecular Formula: C28H33FN6O2
• Molecular Weight: 504.61 g/mol
• Exact Mass: 504.26
• IUPAC Name: 2-[1-[6-[2-[3-[3-(3-fluorophenyl)morpholin-4-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperidin-4-yl]ethanol
• SMILES: [H]/N=C(\C=Cc1ncc(-c2cccc(N3CCC(CCO)CC3)n2)[nH]1)N1CCOCC1c1cccc(F)c1
• InChI: InChI=1S/C28H33FN6O2/c29-22-4-1-3-21(17-22)25-19-37-16-14-35(25)26(30)7-8-27-31-18-24(32-27)23-5-2-6-28(33-23)34-12-9-20(10-13-34)11-15-36/h1-8,17-18,20,25,30,36H,9-16,19H2,(H,31,32)/b8-7?,30-26+
• InChIKey: PRNOMTVVKBMUDT-USCPNVSVSA-N
• XLogP: 4.27
• TPSA: 101.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.61
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-[2-[3-[3-(3-fluorophenyl)morpholin-4-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperidin-4-yl]ethanol?

The IUPAC name of 2-[1-[6-[2-[3-[3-(3-fluorophenyl)morpholin-4-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperidin-4-yl]ethanol (CID 137159474) is 2-[1-[6-[2-[3-[3-(3-fluorophenyl)morpholin-4-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperidin-4-yl]ethanol.

What is the SMILES notation for 2-[1-[6-[2-[3-[3-(3-fluorophenyl)morpholin-4-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperidin-4-yl]ethanol?

The canonical SMILES for 2-[1-[6-[2-[3-[3-(3-fluorophenyl)morpholin-4-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperidin-4-yl]ethanol is [H]/N=C(\C=Cc1ncc(-c2cccc(N3CCC(CCO)CC3)n2)[nH]1)N1CCOCC1c1cccc(F)c1.

What is the InChIKey of 2-[1-[6-[2-[3-[3-(3-fluorophenyl)morpholin-4-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperidin-4-yl]ethanol?

The InChIKey is PRNOMTVVKBMUDT-USCPNVSVSA-N. The full InChI is InChI=1S/C28H33FN6O2/c29-22-4-1-3-21(17-22)25-19-37-16-14-35(25)26(30)7-8-27-31-18-24(32-27)23-5-2-6-28(33-23)34-12-9-20(10-13-34)11-15-36/h1-8,17-18,20,25,30,36H,9-16,19H2,(H,31,32)/b8-7?,30-26+.

What are the key properties of 2-[1-[6-[2-[3-[3-(3-fluorophenyl)morpholin-4-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperidin-4-yl]ethanol?

2-[1-[6-[2-[3-[3-(3-fluorophenyl)morpholin-4-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperidin-4-yl]ethanol has a molecular weight of 504.61 g/mol, XLogP of 4.27, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[6-[2-[3-[3-(3-fluorophenyl)morpholin-4-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperidin-4-yl]ethanol is sourced from PubChem (CID 137159474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).