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

C51H62F4N4O5 — CID 69174324

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

[1-[4-(dimethylamino)butyl]-5-(2-fluoro-3-hydroxybenzoyl)-4-(3-fluoro-2-methylphenyl)piperidin-3-yl]-[(3S,4R,5R)-1-[4-(dimethylamino)butyl]-5-(2-fluoro-3-hydroxybenzoyl)-4-(3-fluoro-2-methylphenyl)piperidin-3-yl]methanone (PubChem CID 69174324) has the molecular formula C51H62F4N4O5 and a molecular weight of 887.07 g/mol. Its IUPAC name is [1-[4-(dimethylamino)butyl]-5-(2-fluoro-3-hydroxybenzoyl)-4-(3-fluoro-2-methylphenyl)piperidin-3-yl]-[(3S,4R,5R)-1-[4-(dimethylamino)butyl]-5-(2-fluoro-3-hydroxybenzoyl)-4-(3-fluoro-2-methylphenyl)piperidin-3-yl]methanone.

Molecular Properties

• Compound Name: [1-[4-(dimethylamino)butyl]-5-(2-fluoro-3-hydroxybenzoyl)-4-(3-fluoro-2-methylphenyl)piperidin-3-yl]-[(3S,4R,5R)-1-[4-(dimethylamino)butyl]-5-(2-fluoro-3-hydroxybenzoyl)-4-(3-fluoro-2-methylphenyl)piperidin-3-yl]methanone
• PubChem CID: 69174324
• Molecular Formula: C51H62F4N4O5
• Molecular Weight: 887.07 g/mol
• Exact Mass: 886.47
• IUPAC Name: [1-[4-(dimethylamino)butyl]-5-(2-fluoro-3-hydroxybenzoyl)-4-(3-fluoro-2-methylphenyl)piperidin-3-yl]-[(3S,4R,5R)-1-[4-(dimethylamino)butyl]-5-(2-fluoro-3-hydroxybenzoyl)-4-(3-fluoro-2-methylphenyl)piperidin-3-yl]methanone
• SMILES: Cc1c(F)cccc1C1C(C(=O)c2cccc(O)c2F)CN(CCCCN(C)C)CC1C(=O)[C@@H]1CN(CCCCN(C)C)C[C@H](C(=O)c2cccc(O)c2F)[C@@H]1c1cccc(F)c1C
• InChI: InChI=1S/C51H62F4N4O5/c1-31-33(15-11-19-41(31)52)45-37(49(62)35-17-13-21-43(60)47(35)54)27-58(25-9-7-23-56(3)4)29-39(45)51(64)40-30-59(26-10-8-24-57(5)6)28-38(46(40)34-16-12-20-42(53)32(34)2)50(63)36-18-14-22-44(61)48(36)55/h11-22,37-40,45-46,60-61H,7-10,23-30H2,1-6H3/t37-,38?,39+,40?,45-,46?/m0/s1
• InChIKey: ANWNFCUKWJRSQZ-FCSIDEPBSA-N
• XLogP: 8.25
• TPSA: 104.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	887.07
LogP ≤ 5	8.25
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 [1-[4-(dimethylamino)butyl]-5-(2-fluoro-3-hydroxybenzoyl)-4-(3-fluoro-2-methylphenyl)piperidin-3-yl]-[(3S,4R,5R)-1-[4-(dimethylamino)butyl]-5-(2-fluoro-3-hydroxybenzoyl)-4-(3-fluoro-2-methylphenyl)piperidin-3-yl]methanone?

The IUPAC name of [1-[4-(dimethylamino)butyl]-5-(2-fluoro-3-hydroxybenzoyl)-4-(3-fluoro-2-methylphenyl)piperidin-3-yl]-[(3S,4R,5R)-1-[4-(dimethylamino)butyl]-5-(2-fluoro-3-hydroxybenzoyl)-4-(3-fluoro-2-methylphenyl)piperidin-3-yl]methanone (CID 69174324) is [1-[4-(dimethylamino)butyl]-5-(2-fluoro-3-hydroxybenzoyl)-4-(3-fluoro-2-methylphenyl)piperidin-3-yl]-[(3S,4R,5R)-1-[4-(dimethylamino)butyl]-5-(2-fluoro-3-hydroxybenzoyl)-4-(3-fluoro-2-methylphenyl)piperidin-3-yl]methanone.

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

The canonical SMILES for [1-[4-(dimethylamino)butyl]-5-(2-fluoro-3-hydroxybenzoyl)-4-(3-fluoro-2-methylphenyl)piperidin-3-yl]-[(3S,4R,5R)-1-[4-(dimethylamino)butyl]-5-(2-fluoro-3-hydroxybenzoyl)-4-(3-fluoro-2-methylphenyl)piperidin-3-yl]methanone is Cc1c(F)cccc1C1C(C(=O)c2cccc(O)c2F)CN(CCCCN(C)C)CC1C(=O)[C@@H]1CN(CCCCN(C)C)C[C@H](C(=O)c2cccc(O)c2F)[C@@H]1c1cccc(F)c1C.

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

The InChIKey is ANWNFCUKWJRSQZ-FCSIDEPBSA-N. The full InChI is InChI=1S/C51H62F4N4O5/c1-31-33(15-11-19-41(31)52)45-37(49(62)35-17-13-21-43(60)47(35)54)27-58(25-9-7-23-56(3)4)29-39(45)51(64)40-30-59(26-10-8-24-57(5)6)28-38(46(40)34-16-12-20-42(53)32(34)2)50(63)36-18-14-22-44(61)48(36)55/h11-22,37-40,45-46,60-61H,7-10,23-30H2,1-6H3/t37-,38?,39+,40?,45-,46?/m0/s1.

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

[1-[4-(dimethylamino)butyl]-5-(2-fluoro-3-hydroxybenzoyl)-4-(3-fluoro-2-methylphenyl)piperidin-3-yl]-[(3S,4R,5R)-1-[4-(dimethylamino)butyl]-5-(2-fluoro-3-hydroxybenzoyl)-4-(3-fluoro-2-methylphenyl)piperidin-3-yl]methanone has a molecular weight of 887.07 g/mol, XLogP of 8.25, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-(dimethylamino)butyl]-5-(2-fluoro-3-hydroxybenzoyl)-4-(3-fluoro-2-methylphenyl)piperidin-3-yl]-[(3S,4R,5R)-1-[4-(dimethylamino)butyl]-5-(2-fluoro-3-hydroxybenzoyl)-4-(3-fluoro-2-methylphenyl)piperidin-3-yl]methanone is sourced from PubChem (CID 69174324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).