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

C34H48FN3O3 — CID 91600781

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

[(3R,4R,5S)-5-[(2S)-2-tert-butylpyrrolidine-1-carbonyl]-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone (PubChem CID 91600781) has the molecular formula C34H48FN3O3 and a molecular weight of 565.77 g/mol. Its IUPAC name is [(3R,4R,5S)-5-[(2S)-2-tert-butylpyrrolidine-1-carbonyl]-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone.

Molecular Properties

• Compound Name: [(3R,4R,5S)-5-[(2S)-2-tert-butylpyrrolidine-1-carbonyl]-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone
• PubChem CID: 91600781
• Molecular Formula: C34H48FN3O3
• Molecular Weight: 565.77 g/mol
• Exact Mass: 565.37
• IUPAC Name: [(3R,4R,5S)-5-[(2S)-2-tert-butylpyrrolidine-1-carbonyl]-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone
• SMILES: Cc1c(F)cccc1[C@@H]1[C@@H](C(=O)c2cccc(O)c2)CN(CCCCN(C)C)C[C@H]1C(=O)N1CCC[C@H]1C(C)(C)C
• InChI: InChI=1S/C34H48FN3O3/c1-23-26(14-10-15-29(23)35)31-27(32(40)24-12-9-13-25(39)20-24)21-37(18-8-7-17-36(5)6)22-28(31)33(41)38-19-11-16-30(38)34(2,3)4/h9-10,12-15,20,27-28,30-31,39H,7-8,11,16-19,21-22H2,1-6H3/t27-,28+,30-,31+/m0/s1
• InChIKey: AUNCFLLDYULTAT-MAJIKDHASA-N
• XLogP: 5.73
• TPSA: 64.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.77
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5S)-5-[(2S)-2-tert-butylpyrrolidine-1-carbonyl]-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone?

The IUPAC name of [(3R,4R,5S)-5-[(2S)-2-tert-butylpyrrolidine-1-carbonyl]-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone (CID 91600781) is [(3R,4R,5S)-5-[(2S)-2-tert-butylpyrrolidine-1-carbonyl]-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone.

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

The canonical SMILES for [(3R,4R,5S)-5-[(2S)-2-tert-butylpyrrolidine-1-carbonyl]-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone is Cc1c(F)cccc1[C@@H]1[C@@H](C(=O)c2cccc(O)c2)CN(CCCCN(C)C)C[C@H]1C(=O)N1CCC[C@H]1C(C)(C)C.

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

The InChIKey is AUNCFLLDYULTAT-MAJIKDHASA-N. The full InChI is InChI=1S/C34H48FN3O3/c1-23-26(14-10-15-29(23)35)31-27(32(40)24-12-9-13-25(39)20-24)21-37(18-8-7-17-36(5)6)22-28(31)33(41)38-19-11-16-30(38)34(2,3)4/h9-10,12-15,20,27-28,30-31,39H,7-8,11,16-19,21-22H2,1-6H3/t27-,28+,30-,31+/m0/s1.

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

[(3R,4R,5S)-5-[(2S)-2-tert-butylpyrrolidine-1-carbonyl]-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone has a molecular weight of 565.77 g/mol, XLogP of 5.73, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R,5S)-5-[(2S)-2-tert-butylpyrrolidine-1-carbonyl]-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone is sourced from PubChem (CID 91600781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).