2-[(4E)-8-(2-methyl-3H-benzimidazol-5-yl)-3,6-dihydro-2H-1-benzoxocin-4-yl]-1-[2-(trifluoromethyl)piperidin-1-yl]ethanone

C27H28F3N3O2 — CID 70210017

About 2-[(4E)-8-(2-methyl-3H-benzimidazol-5-yl)-3,6-dihydro-2H-1-benzoxocin-4-yl]-1-[2-(trifluoromethyl)piperidin-1-yl]ethanone

2-[(4E)-8-(2-methyl-3H-benzimidazol-5-yl)-3,6-dihydro-2H-1-benzoxocin-4-yl]-1-[2-(trifluoromethyl)piperidin-1-yl]ethanone (PubChem CID 70210017) has the molecular formula C27H28F3N3O2 and a molecular weight of 483.53 g/mol. Its IUPAC name is 2-[(4E)-8-(2-methyl-3H-benzimidazol-5-yl)-3,6-dihydro-2H-1-benzoxocin-4-yl]-1-[2-(trifluoromethyl)piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(4E)-8-(2-methyl-3H-benzimidazol-5-yl)-3,6-dihydro-2H-1-benzoxocin-4-yl]-1-[2-(trifluoromethyl)piperidin-1-yl]ethanone
• PubChem CID: 70210017
• Molecular Formula: C27H28F3N3O2
• Molecular Weight: 483.53 g/mol
• Exact Mass: 483.21
• IUPAC Name: 2-[(4E)-8-(2-methyl-3H-benzimidazol-5-yl)-3,6-dihydro-2H-1-benzoxocin-4-yl]-1-[2-(trifluoromethyl)piperidin-1-yl]ethanone
• SMILES: Cc1nc2ccc(-c3ccc4c(c3)C/C=C(/CC(=O)N3CCCCC3C(F)(F)F)CCO4)cc2[nH]1
• InChI: InChI=1S/C27H28F3N3O2/c1-17-31-22-9-7-20(16-23(22)32-17)19-8-10-24-21(15-19)6-5-18(11-13-35-24)14-26(34)33-12-3-2-4-25(33)27(28,29)30/h5,7-10,15-16,25H,2-4,6,11-14H2,1H3,(H,31,32)/b18-5+
• InChIKey: GBGKVUXHDRHKSL-BLLMUTORSA-N
• XLogP: 6.12
• TPSA: 58.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.53
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4E)-8-(2-methyl-3H-benzimidazol-5-yl)-3,6-dihydro-2H-1-benzoxocin-4-yl]-1-[2-(trifluoromethyl)piperidin-1-yl]ethanone?

The IUPAC name of 2-[(4E)-8-(2-methyl-3H-benzimidazol-5-yl)-3,6-dihydro-2H-1-benzoxocin-4-yl]-1-[2-(trifluoromethyl)piperidin-1-yl]ethanone (CID 70210017) is 2-[(4E)-8-(2-methyl-3H-benzimidazol-5-yl)-3,6-dihydro-2H-1-benzoxocin-4-yl]-1-[2-(trifluoromethyl)piperidin-1-yl]ethanone.

What is the SMILES notation for 2-[(4E)-8-(2-methyl-3H-benzimidazol-5-yl)-3,6-dihydro-2H-1-benzoxocin-4-yl]-1-[2-(trifluoromethyl)piperidin-1-yl]ethanone?

The canonical SMILES for 2-[(4E)-8-(2-methyl-3H-benzimidazol-5-yl)-3,6-dihydro-2H-1-benzoxocin-4-yl]-1-[2-(trifluoromethyl)piperidin-1-yl]ethanone is Cc1nc2ccc(-c3ccc4c(c3)C/C=C(/CC(=O)N3CCCCC3C(F)(F)F)CCO4)cc2[nH]1.

What is the InChIKey of 2-[(4E)-8-(2-methyl-3H-benzimidazol-5-yl)-3,6-dihydro-2H-1-benzoxocin-4-yl]-1-[2-(trifluoromethyl)piperidin-1-yl]ethanone?

The InChIKey is GBGKVUXHDRHKSL-BLLMUTORSA-N. The full InChI is InChI=1S/C27H28F3N3O2/c1-17-31-22-9-7-20(16-23(22)32-17)19-8-10-24-21(15-19)6-5-18(11-13-35-24)14-26(34)33-12-3-2-4-25(33)27(28,29)30/h5,7-10,15-16,25H,2-4,6,11-14H2,1H3,(H,31,32)/b18-5+.

What are the key properties of 2-[(4E)-8-(2-methyl-3H-benzimidazol-5-yl)-3,6-dihydro-2H-1-benzoxocin-4-yl]-1-[2-(trifluoromethyl)piperidin-1-yl]ethanone?

2-[(4E)-8-(2-methyl-3H-benzimidazol-5-yl)-3,6-dihydro-2H-1-benzoxocin-4-yl]-1-[2-(trifluoromethyl)piperidin-1-yl]ethanone has a molecular weight of 483.53 g/mol, XLogP of 6.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4E)-8-(2-methyl-3H-benzimidazol-5-yl)-3,6-dihydro-2H-1-benzoxocin-4-yl]-1-[2-(trifluoromethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 70210017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).