N-[4-(4-fluorophenyl)-1-[(2-methoxy-6-methylquinolin-3-yl)methyl]piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid

C31H36FN3O9 — CID 171671478

About N-[4-(4-fluorophenyl)-1-[(2-methoxy-6-methylquinolin-3-yl)methyl]piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid

N-[4-(4-fluorophenyl)-1-[(2-methoxy-6-methylquinolin-3-yl)methyl]piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 171671478) has the molecular formula C31H36FN3O9 and a molecular weight of 613.64 g/mol. Its IUPAC name is N-[4-(4-fluorophenyl)-1-[(2-methoxy-6-methylquinolin-3-yl)methyl]piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

• Compound Name: N-[4-(4-fluorophenyl)-1-[(2-methoxy-6-methylquinolin-3-yl)methyl]piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid
• PubChem CID: 171671478
• Molecular Formula: C31H36FN3O9
• Molecular Weight: 613.64 g/mol
• Exact Mass: 613.24
• IUPAC Name: N-[4-(4-fluorophenyl)-1-[(2-methoxy-6-methylquinolin-3-yl)methyl]piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid
• SMILES: COc1nc2ccc(C)cc2cc1CN1CCC(NC(C)=O)(c2ccc(F)cc2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/C25H28FN3O2.C6H8O7/c1-17-4-9-23-19(14-17)15-20(24(27-23)31-3)16-29-12-10-25(11-13-29,28-18(2)30)21-5-7-22(26)8-6-21;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-9,14-15H,10-13,16H2,1-3H3,(H,28,30);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
• InChIKey: CKLUQYXKWMRJQM-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 186.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.64
LogP ≤ 5	3.07
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-methoxy-6-methylquinolin-3-yl)methyl]piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid?

The IUPAC name of N-[4-(4-fluorophenyl)-1-[(2-methoxy-6-methylquinolin-3-yl)methyl]piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 171671478) is N-[4-(4-fluorophenyl)-1-[(2-methoxy-6-methylquinolin-3-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-methoxy-6-methylquinolin-3-yl)methyl]piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid?

The canonical SMILES for N-[4-(4-fluorophenyl)-1-[(2-methoxy-6-methylquinolin-3-yl)methyl]piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid is COc1nc2ccc(C)cc2cc1CN1CCC(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-methoxy-6-methylquinolin-3-yl)methyl]piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid?

The InChIKey is CKLUQYXKWMRJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O2.C6H8O7/c1-17-4-9-23-19(14-17)15-20(24(27-23)31-3)16-29-12-10-25(11-13-29,28-18(2)30)21-5-7-22(26)8-6-21;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-9,14-15H,10-13,16H2,1-3H3,(H,28,30);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).

What are the key properties of N-[4-(4-fluorophenyl)-1-[(2-methoxy-6-methylquinolin-3-yl)methyl]piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid?

N-[4-(4-fluorophenyl)-1-[(2-methoxy-6-methylquinolin-3-yl)methyl]piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 613.64 g/mol, XLogP of 3.07, 10 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-methoxy-6-methylquinolin-3-yl)methyl]piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 171671478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).