bis[1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]methanone

C51H64F2N4O5 — CID 69173460

About bis[1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]methanone

bis[1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]methanone (PubChem CID 69173460) has the molecular formula C51H64F2N4O5 and a molecular weight of 851.09 g/mol. Its IUPAC name is bis[1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]methanone.

Molecular Properties

• Compound Name: bis[1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]methanone
• PubChem CID: 69173460
• Molecular Formula: C51H64F2N4O5
• Molecular Weight: 851.09 g/mol
• Exact Mass: 850.48
• IUPAC Name: bis[1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]methanone
• SMILES: Cc1c(F)cccc1C1C(C(=O)c2cccc(O)c2)CN(CCCCN(C)C)CC1C(=O)C1CN(CCCCN(C)C)CC(C(=O)c2cccc(O)c2)C1c1cccc(F)c1C
• InChI: InChI=1S/C51H64F2N4O5/c1-33-39(19-13-21-45(33)52)47-41(49(60)35-15-11-17-37(58)27-35)29-56(25-9-7-23-54(3)4)31-43(47)51(62)44-32-57(26-10-8-24-55(5)6)30-42(50(61)36-16-12-18-38(59)28-36)48(44)40-20-14-22-46(53)34(40)2/h11-22,27-28,41-44,47-48,58-59H,7-10,23-26,29-32H2,1-6H3
• InChIKey: RYYQSTRREKKPOW-UHFFFAOYSA-N
• XLogP: 7.97
• TPSA: 104.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.09
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis[1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]methanone?

The IUPAC name of bis[1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]methanone (CID 69173460) is bis[1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]methanone.

What is the SMILES notation for bis[1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]methanone?

The canonical SMILES for bis[1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]methanone is Cc1c(F)cccc1C1C(C(=O)c2cccc(O)c2)CN(CCCCN(C)C)CC1C(=O)C1CN(CCCCN(C)C)CC(C(=O)c2cccc(O)c2)C1c1cccc(F)c1C.

What is the InChIKey of bis[1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]methanone?

The InChIKey is RYYQSTRREKKPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H64F2N4O5/c1-33-39(19-13-21-45(33)52)47-41(49(60)35-15-11-17-37(58)27-35)29-56(25-9-7-23-54(3)4)31-43(47)51(62)44-32-57(26-10-8-24-55(5)6)30-42(50(61)36-16-12-18-38(59)28-36)48(44)40-20-14-22-46(53)34(40)2/h11-22,27-28,41-44,47-48,58-59H,7-10,23-26,29-32H2,1-6H3.

What are the key properties of bis[1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]methanone?

bis[1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]methanone has a molecular weight of 851.09 g/mol, XLogP of 7.97, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for bis[1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]methanone is sourced from PubChem (CID 69173460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).