N-[4-(4-fluorophenyl)-1-[(2-propylpyrimidin-5-yl)methyl]piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid

C27H35FN4O8 — CID 171700612

About N-[4-(4-fluorophenyl)-1-[(2-propylpyrimidin-5-yl)methyl]piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid

N-[4-(4-fluorophenyl)-1-[(2-propylpyrimidin-5-yl)methyl]piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 171700612) has the molecular formula C27H35FN4O8 and a molecular weight of 562.60 g/mol. Its IUPAC name is N-[4-(4-fluorophenyl)-1-[(2-propylpyrimidin-5-yl)methyl]piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

• Compound Name: N-[4-(4-fluorophenyl)-1-[(2-propylpyrimidin-5-yl)methyl]piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid
• PubChem CID: 171700612
• Molecular Formula: C27H35FN4O8
• Molecular Weight: 562.60 g/mol
• Exact Mass: 562.24
• IUPAC Name: N-[4-(4-fluorophenyl)-1-[(2-propylpyrimidin-5-yl)methyl]piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid
• SMILES: CCCc1ncc(CN2CCC(NC(C)=O)(c3ccc(F)cc3)CC2)cn1.O=C(O)CC(O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/C21H27FN4O.C6H8O7/c1-3-4-20-23-13-17(14-24-20)15-26-11-9-21(10-12-26,25-16(2)27)18-5-7-19(22)8-6-18;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-8,13-14H,3-4,9-12,15H2,1-2H3,(H,25,27);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
• InChIKey: ZKLCHKYFZAZRNB-UHFFFAOYSA-N
• XLogP: 1.95
• TPSA: 190.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.60
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluorophenyl)-1-[(2-propylpyrimidin-5-yl)methyl]piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid?

The IUPAC name of N-[4-(4-fluorophenyl)-1-[(2-propylpyrimidin-5-yl)methyl]piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 171700612) is N-[4-(4-fluorophenyl)-1-[(2-propylpyrimidin-5-yl)methyl]piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid.

What is the SMILES notation for N-[4-(4-fluorophenyl)-1-[(2-propylpyrimidin-5-yl)methyl]piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid?

The canonical SMILES for N-[4-(4-fluorophenyl)-1-[(2-propylpyrimidin-5-yl)methyl]piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid is CCCc1ncc(CN2CCC(NC(C)=O)(c3ccc(F)cc3)CC2)cn1.O=C(O)CC(O)(CC(=O)O)C(=O)O.

What is the InChIKey of N-[4-(4-fluorophenyl)-1-[(2-propylpyrimidin-5-yl)methyl]piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid?

The InChIKey is ZKLCHKYFZAZRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O.C6H8O7/c1-3-4-20-23-13-17(14-24-20)15-26-11-9-21(10-12-26,25-16(2)27)18-5-7-19(22)8-6-18;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-8,13-14H,3-4,9-12,15H2,1-2H3,(H,25,27);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).

What are the key properties of N-[4-(4-fluorophenyl)-1-[(2-propylpyrimidin-5-yl)methyl]piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid?

N-[4-(4-fluorophenyl)-1-[(2-propylpyrimidin-5-yl)methyl]piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 562.60 g/mol, XLogP of 1.95, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-fluorophenyl)-1-[(2-propylpyrimidin-5-yl)methyl]piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 171700612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).