N-[4-(4-fluorophenyl)-1-[[2-(2-methylprop-2-enoxy)phenyl]methyl]piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid

C30H37FN2O9 — CID 171671501

About N-[4-(4-fluorophenyl)-1-[[2-(2-methylprop-2-enoxy)phenyl]methyl]piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid

N-[4-(4-fluorophenyl)-1-[[2-(2-methylprop-2-enoxy)phenyl]methyl]piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 171671501) has the molecular formula C30H37FN2O9 and a molecular weight of 588.63 g/mol. Its IUPAC name is N-[4-(4-fluorophenyl)-1-[[2-(2-methylprop-2-enoxy)phenyl]methyl]piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

• Compound Name: N-[4-(4-fluorophenyl)-1-[[2-(2-methylprop-2-enoxy)phenyl]methyl]piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid
• PubChem CID: 171671501
• Molecular Formula: C30H37FN2O9
• Molecular Weight: 588.63 g/mol
• Exact Mass: 588.25
• IUPAC Name: N-[4-(4-fluorophenyl)-1-[[2-(2-methylprop-2-enoxy)phenyl]methyl]piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid
• SMILES: C=C(C)COc1ccccc1CN1CCC(NC(C)=O)(c2ccc(F)cc2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/C24H29FN2O2.C6H8O7/c1-18(2)17-29-23-7-5-4-6-20(23)16-27-14-12-24(13-15-27,26-19(3)28)21-8-10-22(25)11-9-21;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-11H,1,12-17H2,2-3H3,(H,26,28);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
• InChIKey: XLGNWHVHGGINLF-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 173.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.63
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluorophenyl)-1-[[2-(2-methylprop-2-enoxy)phenyl]methyl]piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid?

The IUPAC name of N-[4-(4-fluorophenyl)-1-[[2-(2-methylprop-2-enoxy)phenyl]methyl]piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 171671501) is N-[4-(4-fluorophenyl)-1-[[2-(2-methylprop-2-enoxy)phenyl]methyl]piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid.

What is the SMILES notation for N-[4-(4-fluorophenyl)-1-[[2-(2-methylprop-2-enoxy)phenyl]methyl]piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid?

The canonical SMILES for N-[4-(4-fluorophenyl)-1-[[2-(2-methylprop-2-enoxy)phenyl]methyl]piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid is C=C(C)COc1ccccc1CN1CCC(NC(C)=O)(c2ccc(F)cc2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O.

What is the InChIKey of N-[4-(4-fluorophenyl)-1-[[2-(2-methylprop-2-enoxy)phenyl]methyl]piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid?

The InChIKey is XLGNWHVHGGINLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2O2.C6H8O7/c1-18(2)17-29-23-7-5-4-6-20(23)16-27-14-12-24(13-15-27,26-19(3)28)21-8-10-22(25)11-9-21;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-11H,1,12-17H2,2-3H3,(H,26,28);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).

What are the key properties of N-[4-(4-fluorophenyl)-1-[[2-(2-methylprop-2-enoxy)phenyl]methyl]piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid?

N-[4-(4-fluorophenyl)-1-[[2-(2-methylprop-2-enoxy)phenyl]methyl]piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 588.63 g/mol, XLogP of 3.16, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-fluorophenyl)-1-[[2-(2-methylprop-2-enoxy)phenyl]methyl]piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 171671501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).