[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-(oxan-4-yl)methanone;1-[(3-fluorophenyl)methyl]-2-piperidin-4-ylbenzimidazole;oxane-4-carbonyl chloride

C50H57ClF2N6O4 — CID 161249495

About [4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-(oxan-4-yl)methanone;1-[(3-fluorophenyl)methyl]-2-piperidin-4-ylbenzimidazole;oxane-4-carbonyl chloride

[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-(oxan-4-yl)methanone;1-[(3-fluorophenyl)methyl]-2-piperidin-4-ylbenzimidazole;oxane-4-carbonyl chloride (PubChem CID 161249495) has the molecular formula C50H57ClF2N6O4 and a molecular weight of 879.49 g/mol. Its IUPAC name is [4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-(oxan-4-yl)methanone;1-[(3-fluorophenyl)methyl]-2-piperidin-4-ylbenzimidazole;oxane-4-carbonyl chloride.

Molecular Properties

• Compound Name: [4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-(oxan-4-yl)methanone;1-[(3-fluorophenyl)methyl]-2-piperidin-4-ylbenzimidazole;oxane-4-carbonyl chloride
• PubChem CID: 161249495
• Molecular Formula: C50H57ClF2N6O4
• Molecular Weight: 879.49 g/mol
• Exact Mass: 878.41
• IUPAC Name: [4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-(oxan-4-yl)methanone;1-[(3-fluorophenyl)methyl]-2-piperidin-4-ylbenzimidazole;oxane-4-carbonyl chloride
• SMILES: Fc1cccc(Cn2c(C3CCNCC3)nc3ccccc32)c1.O=C(C1CCOCC1)N1CCC(c2nc3ccccc3n2Cc2cccc(F)c2)CC1.O=C(Cl)C1CCOCC1
• InChI: InChI=1S/C25H28FN3O2.C19H20FN3.C6H9ClO2/c26-21-5-3-4-18(16-21)17-29-23-7-2-1-6-22(23)27-24(29)19-8-12-28(13-9-19)25(30)20-10-14-31-15-11-20;20-16-5-3-4-14(12-16)13-23-18-7-2-1-6-17(18)22-19(23)15-8-10-21-11-9-15;7-6(8)5-1-3-9-4-2-5/h1-7,16,19-20H,8-15,17H2;1-7,12,15,21H,8-11,13H2;5H,1-4H2
• InChIKey: VBBSCAYYKKOTIA-UHFFFAOYSA-N
• XLogP: 9.23
• TPSA: 103.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.49
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-(oxan-4-yl)methanone;1-[(3-fluorophenyl)methyl]-2-piperidin-4-ylbenzimidazole;oxane-4-carbonyl chloride?

The IUPAC name of [4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-(oxan-4-yl)methanone;1-[(3-fluorophenyl)methyl]-2-piperidin-4-ylbenzimidazole;oxane-4-carbonyl chloride (CID 161249495) is [4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-(oxan-4-yl)methanone;1-[(3-fluorophenyl)methyl]-2-piperidin-4-ylbenzimidazole;oxane-4-carbonyl chloride.

What is the SMILES notation for [4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-(oxan-4-yl)methanone;1-[(3-fluorophenyl)methyl]-2-piperidin-4-ylbenzimidazole;oxane-4-carbonyl chloride?

The canonical SMILES for [4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-(oxan-4-yl)methanone;1-[(3-fluorophenyl)methyl]-2-piperidin-4-ylbenzimidazole;oxane-4-carbonyl chloride is Fc1cccc(Cn2c(C3CCNCC3)nc3ccccc32)c1.O=C(C1CCOCC1)N1CCC(c2nc3ccccc3n2Cc2cccc(F)c2)CC1.O=C(Cl)C1CCOCC1.

What is the InChIKey of [4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-(oxan-4-yl)methanone;1-[(3-fluorophenyl)methyl]-2-piperidin-4-ylbenzimidazole;oxane-4-carbonyl chloride?

The InChIKey is VBBSCAYYKKOTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O2.C19H20FN3.C6H9ClO2/c26-21-5-3-4-18(16-21)17-29-23-7-2-1-6-22(23)27-24(29)19-8-12-28(13-9-19)25(30)20-10-14-31-15-11-20;20-16-5-3-4-14(12-16)13-23-18-7-2-1-6-17(18)22-19(23)15-8-10-21-11-9-15;7-6(8)5-1-3-9-4-2-5/h1-7,16,19-20H,8-15,17H2;1-7,12,15,21H,8-11,13H2;5H,1-4H2.

What are the key properties of [4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-(oxan-4-yl)methanone;1-[(3-fluorophenyl)methyl]-2-piperidin-4-ylbenzimidazole;oxane-4-carbonyl chloride?

[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-(oxan-4-yl)methanone;1-[(3-fluorophenyl)methyl]-2-piperidin-4-ylbenzimidazole;oxane-4-carbonyl chloride has a molecular weight of 879.49 g/mol, XLogP of 9.23, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-(oxan-4-yl)methanone;1-[(3-fluorophenyl)methyl]-2-piperidin-4-ylbenzimidazole;oxane-4-carbonyl chloride is sourced from PubChem (CID 161249495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).