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

C29H33FN2O9 — CID 171671352

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

N-[4-(2-fluorophenyl)-1-[(3-prop-2-ynoxyphenyl)methyl]piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 171671352) has the molecular formula C29H33FN2O9 and a molecular weight of 572.59 g/mol. Its IUPAC name is N-[4-(2-fluorophenyl)-1-[(3-prop-2-ynoxyphenyl)methyl]piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

• Compound Name: N-[4-(2-fluorophenyl)-1-[(3-prop-2-ynoxyphenyl)methyl]piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid
• PubChem CID: 171671352
• Molecular Formula: C29H33FN2O9
• Molecular Weight: 572.59 g/mol
• Exact Mass: 572.22
• IUPAC Name: N-[4-(2-fluorophenyl)-1-[(3-prop-2-ynoxyphenyl)methyl]piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid
• SMILES: C#CCOc1cccc(CN2CCC(NC(C)=O)(c3ccccc3F)CC2)c1.O=C(O)CC(O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/C23H25FN2O2.C6H8O7/c1-3-15-28-20-8-6-7-19(16-20)17-26-13-11-23(12-14-26,25-18(2)27)21-9-4-5-10-22(21)24;7-3(8)1-6(13,5(11)12)2-4(9)10/h1,4-10,16H,11-15,17H2,2H3,(H,25,27);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
• InChIKey: PJYSMDFOPYXABV-UHFFFAOYSA-N
• XLogP: 2.22
• TPSA: 173.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.59
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[4-(2-fluorophenyl)-1-[(3-prop-2-ynoxyphenyl)methyl]piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 171671352) is N-[4-(2-fluorophenyl)-1-[(3-prop-2-ynoxyphenyl)methyl]piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid.

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

The canonical SMILES for N-[4-(2-fluorophenyl)-1-[(3-prop-2-ynoxyphenyl)methyl]piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid is C#CCOc1cccc(CN2CCC(NC(C)=O)(c3ccccc3F)CC2)c1.O=C(O)CC(O)(CC(=O)O)C(=O)O.

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

The InChIKey is PJYSMDFOPYXABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O2.C6H8O7/c1-3-15-28-20-8-6-7-19(16-20)17-26-13-11-23(12-14-26,25-18(2)27)21-9-4-5-10-22(21)24;7-3(8)1-6(13,5(11)12)2-4(9)10/h1,4-10,16H,11-15,17H2,2H3,(H,25,27);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).

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

N-[4-(2-fluorophenyl)-1-[(3-prop-2-ynoxyphenyl)methyl]piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 572.59 g/mol, XLogP of 2.22, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2-fluorophenyl)-1-[(3-prop-2-ynoxyphenyl)methyl]piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 171671352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).