[4-[1-[4-[[2-(dimethylamino)ethylamino]methyl]benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]carbamic acid

C35H45FN4O4 — CID 68518766

About [4-[1-[4-[[2-(dimethylamino)ethylamino]methyl]benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]carbamic acid

[4-[1-[4-[[2-(dimethylamino)ethylamino]methyl]benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]carbamic acid (PubChem CID 68518766) has the molecular formula C35H45FN4O4 and a molecular weight of 604.77 g/mol. Its IUPAC name is [4-[1-[4-[[2-(dimethylamino)ethylamino]methyl]benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]carbamic acid.

Molecular Properties

• Compound Name: [4-[1-[4-[[2-(dimethylamino)ethylamino]methyl]benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]carbamic acid
• PubChem CID: 68518766
• Molecular Formula: C35H45FN4O4
• Molecular Weight: 604.77 g/mol
• Exact Mass: 604.34
• IUPAC Name: [4-[1-[4-[[2-(dimethylamino)ethylamino]methyl]benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]carbamic acid
• SMILES: Cc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)O)C2CCCN(C(=O)c3ccc(CNCCN(C)C)cc3)C2)c1
• InChI: InChI=1S/C35H45FN4O4/c1-25-8-4-9-28(22-25)32-30(11-5-12-31(32)36)35(44,17-7-18-38-34(42)43)29-10-6-20-40(24-29)33(41)27-15-13-26(14-16-27)23-37-19-21-39(2)3/h4-5,8-9,11-16,22,29,37-38,44H,6-7,10,17-21,23-24H2,1-3H3,(H,42,43)
• InChIKey: GXWHXWINMOZSRC-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 105.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.77
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	4
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 [4-[1-[4-[[2-(dimethylamino)ethylamino]methyl]benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]carbamic acid?

The IUPAC name of [4-[1-[4-[[2-(dimethylamino)ethylamino]methyl]benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]carbamic acid (CID 68518766) is [4-[1-[4-[[2-(dimethylamino)ethylamino]methyl]benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]carbamic acid.

What is the SMILES notation for [4-[1-[4-[[2-(dimethylamino)ethylamino]methyl]benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]carbamic acid?

The canonical SMILES for [4-[1-[4-[[2-(dimethylamino)ethylamino]methyl]benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]carbamic acid is Cc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)O)C2CCCN(C(=O)c3ccc(CNCCN(C)C)cc3)C2)c1.

What is the InChIKey of [4-[1-[4-[[2-(dimethylamino)ethylamino]methyl]benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]carbamic acid?

The InChIKey is GXWHXWINMOZSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45FN4O4/c1-25-8-4-9-28(22-25)32-30(11-5-12-31(32)36)35(44,17-7-18-38-34(42)43)29-10-6-20-40(24-29)33(41)27-15-13-26(14-16-27)23-37-19-21-39(2)3/h4-5,8-9,11-16,22,29,37-38,44H,6-7,10,17-21,23-24H2,1-3H3,(H,42,43).

What are the key properties of [4-[1-[4-[[2-(dimethylamino)ethylamino]methyl]benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]carbamic acid?

[4-[1-[4-[[2-(dimethylamino)ethylamino]methyl]benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]carbamic acid has a molecular weight of 604.77 g/mol, XLogP of 5.24, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[1-[4-[[2-(dimethylamino)ethylamino]methyl]benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]carbamic acid is sourced from PubChem (CID 68518766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).