N-[1-[(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-4-(4-fluorophenyl)piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid

C31H40FN3O8 — CID 171670474

About N-[1-[(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-4-(4-fluorophenyl)piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid

N-[1-[(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-4-(4-fluorophenyl)piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 171670474) has the molecular formula C31H40FN3O8 and a molecular weight of 601.67 g/mol. Its IUPAC name is N-[1-[(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-4-(4-fluorophenyl)piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

• Compound Name: N-[1-[(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-4-(4-fluorophenyl)piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid
• PubChem CID: 171670474
• Molecular Formula: C31H40FN3O8
• Molecular Weight: 601.67 g/mol
• Exact Mass: 601.28
• IUPAC Name: N-[1-[(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-4-(4-fluorophenyl)piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid
• SMILES: CCN1CCCc2cc(CN3CCC(NC(C)=O)(c4ccc(F)cc4)CC3)ccc21.O=C(O)CC(O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/C25H32FN3O.C6H8O7/c1-3-29-14-4-5-21-17-20(6-11-24(21)29)18-28-15-12-25(13-16-28,27-19(2)30)22-7-9-23(26)10-8-22;7-3(8)1-6(13,5(11)12)2-4(9)10/h6-11,17H,3-5,12-16,18H2,1-2H3,(H,27,30);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
• InChIKey: YVCDYZLGFACDPI-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 167.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.67
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-4-(4-fluorophenyl)piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid?

The IUPAC name of N-[1-[(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-4-(4-fluorophenyl)piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 171670474) is N-[1-[(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-4-(4-fluorophenyl)piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid.

What is the SMILES notation for N-[1-[(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-4-(4-fluorophenyl)piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid?

The canonical SMILES for N-[1-[(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-4-(4-fluorophenyl)piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid is CCN1CCCc2cc(CN3CCC(NC(C)=O)(c4ccc(F)cc4)CC3)ccc21.O=C(O)CC(O)(CC(=O)O)C(=O)O.

What is the InChIKey of N-[1-[(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-4-(4-fluorophenyl)piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid?

The InChIKey is YVCDYZLGFACDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN3O.C6H8O7/c1-3-29-14-4-5-21-17-20(6-11-24(21)29)18-28-15-12-25(13-16-28,27-19(2)30)22-7-9-23(26)10-8-22;7-3(8)1-6(13,5(11)12)2-4(9)10/h6-11,17H,3-5,12-16,18H2,1-2H3,(H,27,30);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).

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

N-[1-[(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-4-(4-fluorophenyl)piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 601.67 g/mol, XLogP of 2.98, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-4-(4-fluorophenyl)piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 171670474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).